1.02010-04-08 22:15:14 UTC2015-07-21 06:47:53 UTCFDB020748PolacrilinIon-exchange resin used in food applicationsAmberlite IRP 64C16H19N3O4S349.405349.109626801(2S,5R,6R)-6-[(2R)-2-amino-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acidampicillin54182-62-6[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=OInChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1AVKUERGKIZMTKX-NJBDSQKTSA-N belongs to the class of organic compounds known as penicillins. These are organic compounds containing the penicillin core structure, which is structurally characterized by a penam ring bearing two methyl groups at position 2, and an amide group at position 6 [starting from the sulfur atom at position 1].PenicillinsOrganic compoundsOrganoheterocyclic compoundsLactamsBeta lactamsAromatic heteropolycyclic compoundsAlpha amino acid amidesAmino acidsAralkylaminesAzacyclic compoundsAzetidinesCarbonyl compoundsCarboxylic acidsDialkylthioethersHydrocarbon derivativesMonoalkylaminesMonocarboxylic acids and derivativesN-acyl-alpha amino acids and derivativesOrganic oxidesOrganopnictogen compoundsPhenylacetamidesSecondary carboxylic acid amidesTertiary carboxylic acid amidesThiazolidinesThiohemiaminal derivativesAlpha-amino acid amideAlpha-amino acid or derivativesAmineAmino acidAmino acid or derivativesAralkylamineAromatic heteropolycyclic compoundAzacycleAzetidineBenzenoidCarbonyl groupCarboxamide groupCarboxylic acidCarboxylic acid derivativeDialkylthioetherHemithioaminalHydrocarbon derivativeMonocarboxylic acid or derivativesMonocyclic benzene moietyN-acyl-alpha amino acid or derivativesOrganic nitrogen compoundOrganic oxideOrganic oxygen compoundOrganonitrogen compoundOrganooxygen compoundOrganopnictogen compoundPenicillinPhenylacetamidePrimary aliphatic aminePrimary amineSecondary carboxylic acid amideTertiary carboxylic acid amideThiazolidineThioetherbeta-lactam antibioticpenamspenicillinlogp0.88logs-2.76solubility6.05e-01 g/llogp-2pka_strongest_acidic3.24pka_strongest_basic7.44iupac(2S,5R,6R)-6-[(2R)-2-amino-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acidaverage_mass349.405mono_mass349.109626801smiles[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=OformulaC16H19N3O4SinchiInChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1inchikeyAVKUERGKIZMTKX-NJBDSQKTSA-Npolar_surface_area112.73refractivity87.52polarizability34.54rotatable_bond_count4acceptor_count5donor_count3physiological_charge0formal_charge0Specdb::CMs13111Specdb::CMs40354Specdb::CMs134528Specdb::CMs142262Specdb::NmrOneD101058Specdb::NmrOneD101059Specdb::NmrOneD101060Specdb::NmrOneD101061Specdb::NmrOneD101062Specdb::NmrOneD101063Specdb::NmrOneD101064Specdb::NmrOneD101065Specdb::NmrOneD101066Specdb::NmrOneD101067Specdb::NmrOneD101068Specdb::NmrOneD101069Specdb::NmrOneD101070Specdb::NmrOneD101071Specdb::NmrOneD101072Specdb::NmrOneD101073Specdb::NmrOneD101074Specdb::NmrOneD101075Specdb::NmrOneD101076Specdb::NmrOneD101077Specdb::MsMs100443Specdb::MsMs100444Specdb::MsMs100445Specdb::MsMs165771Specdb::MsMs165772Specdb::MsMs165773Specdb::MsMs445756Specdb::MsMs445757Specdb::MsMs445758Specdb::MsMs445759Specdb::MsMs445760Specdb::MsMs2227082Specdb::MsMs2227651Specdb::MsMs2229488Specdb::MsMs2229971Specdb::MsMs2231955Specdb::MsMs2232262Specdb::MsMs2234282Specdb::MsMs2234645Specdb::MsMs2259080Specdb::MsMs2750560Specdb::MsMs2750561Specdb::MsMs2750562Specdb::MsMs2927581Specdb::MsMs2927582