147523 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 13 14 14 16 16 17 18 19 12 28 12 13 15 30 15 18 31 9 13 25 17 19 10 12 20 11 21 22 15 23 24 14 16 17 18 26 27 19 29 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 9 7 10 12 20 1 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 25 26 27 28 29 30 31 5.4641 6.3301 2.866 2.866 2 2 4.5981 4.5981 4.5981 3.732 3.732 5.4641 3.732 3.732 2.866 2.866 4.5981 2.866 3.732 5.135 3.1215 3.52 4.3426 3.9441 5.135 2.3291 5.135 6.001 3.732 2.3291 2 2.405 0.905 -0.095 3.905 2.405 -3.595 -0.095 -3.095 0.905 1.405 2.405 1.405 -0.595 -1.595 2.905 -2.095 -2.095 -3.095 -3.595 0.595 1.5127 0.8224 2.2973 2.9876 -0.405 -1.785 -1.785 2.715 -4.215 4.215 -4.215 8 8 5 8 8 8 8 8 8 9 14 14 16 18 17 19 7 16 17 18 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 359 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07338000000000000000000000000000000000000002C0000000000000000018000001E00100800000C2CC19A043C8E92C81200A80231F75C0482802035602000D8A1AF4CD80A26FAD2D5B384718864D611D8D9C6BE27000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[(5-hydroxypyridine-3-carbonyl)amino]pentanedioic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(5-hydroxy-3-pyridinyl)-oxomethyl]amino]pentanedioic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2-[(5-hydroxypyridine-3-carbonyl)amino]pentanedioic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[(5-hydroxypyridine-3-carbonyl)amino]pentanedioic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[(5-oxidanylpyridin-3-yl)carbonylamino]pentanedioic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[(5-hydroxynicotinoyl)amino]glutaric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H12N2O6/c14-7-3-6(4-12-5-7)10(17)13-8(11(18)19)1-2-9(15)16/h3-5,8,14H,1-2H2,(H,13,17)(H,15,16)(H,18,19)/t8-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XFZGYOJFPGPYCS-QMMMGPOBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 268.06953611 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H12N2O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 268.22 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C=NC=C1O)C(=O)NC(CCC(=O)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C=NC=C1O)C(=O)N[C@@H](CCC(=O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 137 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 268.06953611 19 1 1 0 0 0 0 0 1 -1