60608 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 8 8 8 7 7 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 4 5 5 6 6 6 6 7 7 8 8 8 9 10 10 12 12 13 14 14 15 11 27 9 11 7 9 22 13 15 7 8 16 17 18 19 11 20 21 10 12 13 14 23 24 15 25 26 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 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 5.4641 2 6.3301 3.732 3.732 4.5981 3.732 4.5981 2.866 2.866 5.4641 2 3.732 2 2.866 4.8101 5.2087 3.52 3.1215 4.386 3.9875 4.269 1.4631 4.269 1.4631 2.866 6.001 3.595 -0.405 2.095 -0.405 -3.405 1.095 0.595 2.095 -0.905 -1.905 2.595 -2.405 -2.405 -3.405 -3.905 0.5124 1.2027 1.1776 0.4873 2.6776 1.9873 -0.715 -2.095 -2.095 -3.715 -4.525 3.905 8 8 8 8 8 8 5 5 10 10 12 14 13 15 12 13 14 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 231 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07330000000000000000000000000000000000000002C0000000000000000018000001E00100800000C00C19A043C8892C81200A80231F75C0082802035022008D8A13864D80820FAC0D591846188649600C8C9C63C01000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(pyridine-3-carbonylamino)butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[oxo(3-pyridinyl)methyl]amino]butanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(pyridine-3-carbonylamino)butanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(pyridine-3-carbonylamino)butanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(pyridin-3-ylcarbonylamino)butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-nicotinamidobutyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H12N2O3/c13-9(14)4-2-6-12-10(15)8-3-1-5-11-7-8/h1,3,5,7H,2,4,6H2,(H,12,15)(H,13,14) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NAJVRARAUNYNDX-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 208.08479225 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H12N2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 208.21 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CN=C1)C(=O)NCCCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CN=C1)C(=O)NCCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 79.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 208.08479225 15 0 0 0 0 0 0 0 1 -1