10367 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 7 7 8 8 9 9 10 11 16 12 17 11 12 6 7 8 11 9 12 10 13 10 14 15 1 1 1 1 2 2 2 1 1 1 2 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 7.7331 2.5369 6.8671 3.403 5.135 6.001 4.269 6.001 4.269 5.135 6.8671 3.403 6.538 3.732 5.135 8.27 2 0 -0 -1.5 -1.5 -0.5 0 -0 1 1 1.5 -0.5 -0.5 1.31 1.31 2.12 -0.31 -0.31 8 8 8 8 8 8 5 5 6 7 8 9 6 7 8 9 10 10 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 184 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371806238000000000000000000000000000000000000002C0000000000000000018000001E00000800000808819600308892081200A80124F24C04828020270220089821B06CD80A26F2C095B184710864C001D8D98798C8208000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pyridine-2,6-dicarboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pyridine-2,6-dicarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pyridine-2,6-dicarboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pyridine-2,6-dicarboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pyridine-2,6-dicarboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dipicolinic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WJJMNDUMQPNECX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 167.02185764 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H5NO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 167.12 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=NC(=C1)C(=O)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=NC(=C1)C(=O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 87.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 167.02185764 12 0 0 0 0 0 0 0 1 -1