1.0 2010-04-08 22:09:46 UTC 2019-11-26 03:05:17 UTC FDB011690 Cabbage identification factor 1 Alkaloid found on the leaf surfaces of Brassica oleracea cv. botrytis (cauliflower) [DFC]. Cabbage identification factor 1 is found in brassicas. 1,2-Dihydrothiazolo[2',3':2,3]pyrimido[4,5-b]indole-1-carboxylic acid, 9CI Brassica oleracea Alkaloid Cabbage identification factor 1 CIF1 C13H9N3O2S 271.294 271.041547237 5-thia-2,7,16-triazatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁵]hexadeca-1(16),6,8,10,12,14-hexaene-3-carboxylic acid 5-thia-2,7,16-triazatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁵]hexadeca-1(16),6,8,10,12,14-hexaene-3-carboxylic acid 481-06-1 OC(=O)C1CSC2=NC=C3C(=NC4=CC=CC=C34)N12 InChI=1S/C13H9N3O2S/c17-12(18)10-6-19-13-14-5-8-7-3-1-2-4-9(7)15-11(8)16(10)13/h1-5,10H,6H2,(H,17,18) CVIDYHVNYYVOGW-UHFFFAOYSA-N belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha amino acids and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aromatic heteropolycyclic compounds Alkylarylthioethers Azacyclic compounds Azoles Benzenoids Carbonyl compounds Carboxylic acids Heteroaromatic compounds Hydrocarbon derivatives Indoles Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Pyrimidines and pyrimidine derivatives Pyrroles Pyrrolo[2,3-d]pyrimidines Alkylarylthioether Alpha-amino acid or derivatives Aromatic heteropolycyclic compound Aryl thioether Azacycle Azole Benzenoid Carbonyl group Carboxylic acid Heteroaromatic compound Hydrocarbon derivative Indole Indole or derivatives Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pyrimidine Pyrrole Pyrrolo[2,3-d]pyrimidine Pyrrolopyrimidine Thioether logp 1.37 ALOGPS logs -2.91 ALOGPS solubility 3.37e-01 g/l ALOGPS logp 2.19 ChemAxon pka_strongest_acidic 3.79 ChemAxon pka_strongest_basic 1.81 ChemAxon iupac 5-thia-2,7,16-triazatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁵]hexadeca-1(16),6,8,10,12,14-hexaene-3-carboxylic acid ChemAxon average_mass 271.294 ChemAxon mono_mass 271.041547237 ChemAxon smiles OC(=O)C1CSC2=NC=C3C(=NC4=CC=CC=C34)N12 ChemAxon formula C13H9N3O2S ChemAxon inchi InChI=1S/C13H9N3O2S/c17-12(18)10-6-19-13-14-5-8-7-3-1-2-4-9(7)15-11(8)16(10)13/h1-5,10H,6H2,(H,17,18) ChemAxon inchikey CVIDYHVNYYVOGW-UHFFFAOYSA-N ChemAxon polar_surface_area 68.01 ChemAxon refractivity 70.41 ChemAxon polarizability 26.79 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 19891 Specdb::CMs 43378 Specdb::CMs 160492 Specdb::MsMs 61857 Specdb::MsMs 61858 Specdb::MsMs 61859 Specdb::MsMs 118479 Specdb::MsMs 118480 Specdb::MsMs 118481 Specdb::MsMs 2749597 Specdb::MsMs 2749598 Specdb::MsMs 2749599 Specdb::MsMs 2928526 Specdb::MsMs 2928527 Specdb::MsMs 2928528 HMDB33602 #<Reference:0x000055ce31f10e50> Brassicas Unknown generic 3705