3532 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 18 9 4 6 16 5 10 11 8 12 13 7 14 15 8 9 17 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 2.866 2 4.5981 5.4641 5.4641 3.732 3.732 4.5981 2.866 5.6762 6.0747 6.0747 5.6762 3.1215 3.52 4.5981 4.5981 2.3291 1.655 0.155 -1.345 -0.845 0.155 -0.845 0.155 0.655 0.655 -1.4276 -0.7373 0.0473 0.7376 -0.7373 -1.4276 -1.965 1.275 1.965 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 151 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0623000000000000000000000000000000000000000200000000000000000000000001E00100800000C00C18004000802C00200880220D208008000002000000008810800480004080001000450000210008811820000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,3,6-tetrahydropyridine-5-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,3,6-tetrahydropyridine-5-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,3,6-tetrahydropyridine-5-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,3,6-tetrahydropyridine-5-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,3,6-tetrahydropyridine-5-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2,3,6-tetrahydropyridine-5-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H9NO2/c8-6(9)5-2-1-3-7-4-5/h2,7H,1,3-4H2,(H,8,9) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QTDZOWFRBNTPQR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 127.063328530 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H9NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 127.14 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CNCC(=C1)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CNCC(=C1)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 49.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 127.063328530 9 0 0 0 0 0 0 0 1 -1