3862 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 13 13 11 23 12 24 11 14 7 9 10 8 20 21 8 15 16 11 17 12 18 13 19 14 14 22 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 8 6 7 11 17 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 2.5369 6.001 4.269 4.269 4.269 2.5369 4.269 3.403 5.135 3.403 3.403 5.135 3.403 4.269 4.8796 4.481 2.866 5.672 2.866 2 2.5369 2.866 2.5369 6.538 2.69 -2.31 2.69 -3.31 -0.31 0.69 0.69 1.19 -0.81 -0.81 2.19 -1.81 -1.81 -2.31 0.5823 1.2726 1.5 -0.5 -0.5 1 0.07 -2.12 3.31 -2 8 8 3 8 8 8 8 5 5 8 9 10 12 13 9 10 6 12 13 14 14 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 321 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0733800000000000000000000000000000000000000200000000000000000000000001E0010080000082CC180040008034002008800A0D64802000000200200080081C800480240080000001440000250000000C00000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-amino-3-(3-hydroxy-4-oxo-1-pyridyl)propanoic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-amino-3-(3-hydroxy-4-oxo-1-pyridinyl)propanoic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-amino-3-(3-hydroxy-4-oxopyridin-1-yl)propanoic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-azanyl-3-(3-oxidanyl-4-oxidanylidene-pyridin-1-yl)propanoic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-amino-3-(3-hydroxy-4-keto-1-pyridyl)propionic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 WZNJWVWKTVETCG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -3.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 198.064057 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C8H10N2O4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 198.176 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CN(C=C(C1=O)O)CC(C(=O)O)N SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CN(C=C(C1=O)O)CC(C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 104 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 198.064057 14 1 0 1 0 0 0 0 1 2