1066 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 2 3 4 5 5 6 6 6 7 8 8 9 9 10 11 16 12 17 11 12 7 10 7 8 11 12 9 13 10 14 15 1 1 1 1 2 2 1 2 2 1 1 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 2.5369 6.001 3.403 4.269 6.001 4.269 5.135 4.269 5.135 6.001 3.403 5.135 3.732 5.135 6.538 2 6.001 -0.56 1.44 0.94 1.44 -0.56 -0.56 -0.06 -1.56 -2.06 -1.56 -0.06 0.94 -1.87 -2.68 -1.87 -0.25 2.06 8 8 8 8 8 8 5 5 6 6 8 9 7 10 7 8 9 10 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 204 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371806238000000000000000000000000000000000000002C0000000000000000018000001E00000800000C08C19E043C8892081200A80334F74C0482802037022008D821B86CD80A26FAC095B184718866C001D8D9C7DB59020E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 pyridine-2,3-dicarboxylic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 pyridine-2,3-dicarboxylic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 pyridine-2,3-dicarboxylic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 pyridine-2,3-dicarboxylic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 quinolinic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 GJAWHXHKYYXBSV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 0.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 167.021858 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C7H5NO4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 167.1189 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=C(N=C1)C(=O)O)C(=O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC(=C(N=C1)C(=O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 87.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 167.021858 12 0 0 0 0 0 0 0 1 1