1.0 2010-04-08 22:09:47 UTC 2019-11-26 03:05:20 UTC FDB011710 Cabbage identification factor 2 Alkaloid found on the leaf surfaces of Brassica oleracea cv. botrytis (cauliflower) [DFC]. Cabbage identification factor 2 is found in brassicas. Brassica oleracea Alkaloid Glycine amide Cabbage identification factor 2 CIF2 C15H12N4O3S 328.346 328.06301096 2-{5-thia-2,7,16-triazatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁵]hexadeca-1(16),6,8,10,12,14-hexaen-3-ylformamido}acetic acid {5-thia-2,7,16-triazatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁵]hexadeca-1(16),6,8,10,12,14-hexaen-3-ylformamido}acetic acid 56-40-6 OC(=O)CNC(=O)C1CSC2=NC=C3C(=NC4=CC=CC=C34)N12 InChI=1S/C15H12N4O3S/c20-12(21)6-16-14(22)11-7-23-15-17-5-9-8-3-1-2-4-10(8)18-13(9)19(11)15/h1-5,11H,6-7H2,(H,16,22)(H,20,21) ZPXJZOIRMZYIAP-UHFFFAOYSA-N belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. N-acyl-alpha amino acids 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 Secondary carboxylic acid amides Alkylarylthioether Aromatic heteropolycyclic compound Aryl thioether Azacycle Azole Benzenoid Carbonyl group Carboxamide group Carboxylic acid Heteroaromatic compound Hydrocarbon derivative Indole Indole or derivatives Monocarboxylic acid or derivatives N-acyl-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pyrimidine Pyrrole Pyrrolo[2,3-d]pyrimidine Pyrrolopyrimidine Secondary carboxylic acid amide Thioether logp 0.89 ALOGPS logs -3.39 ALOGPS solubility 1.33e-01 g/l ALOGPS logp 0.94 ChemAxon pka_strongest_acidic 3.5 ChemAxon pka_strongest_basic 1.8 ChemAxon iupac 2-{5-thia-2,7,16-triazatetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁵]hexadeca-1(16),6,8,10,12,14-hexaen-3-ylformamido}acetic acid ChemAxon average_mass 328.346 ChemAxon mono_mass 328.06301096 ChemAxon smiles OC(=O)CNC(=O)C1CSC2=NC=C3C(=NC4=CC=CC=C34)N12 ChemAxon formula C15H12N4O3S ChemAxon inchi InChI=1S/C15H12N4O3S/c20-12(21)6-16-14(22)11-7-23-15-17-5-9-8-3-1-2-4-10(8)18-13(9)19(11)15/h1-5,11H,6-7H2,(H,16,22)(H,20,21) ChemAxon inchikey ZPXJZOIRMZYIAP-UHFFFAOYSA-N ChemAxon polar_surface_area 97.11 ChemAxon refractivity 83.21 ChemAxon polarizability 31.9 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 18935 Specdb::CMs 43388 Specdb::CMs 172942 Specdb::MsMs 82398 Specdb::MsMs 82399 Specdb::MsMs 82400 Specdb::MsMs 143751 Specdb::MsMs 143752 Specdb::MsMs 143753 Specdb::MsMs 2361722 Specdb::MsMs 2361723 Specdb::MsMs 2361724 Specdb::MsMs 2601359 Specdb::MsMs 2601360 Specdb::MsMs 2601361 HMDB33622 #<Reference:0x000055ce31dabab0> Brassicas Unknown generic 3705