104822 1 2 3 4 5 6 7 8 9 10 11 12 13 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 5 6 5 6 13 3 4 7 8 5 9 6 10 11 12 1 1 1 1 1 1 1 2 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 2.866 2.866 2 3.732 2 3.732 3.2646 2.4675 1.4631 4.269 1.4631 4.269 2.866 -0.69 1.31 0.81 0.81 -0.19 -0.19 1.785 1.785 1.12 1.12 -0.5 -0.5 -1.31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 71.9 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180620000000000000000000000000000000000000000200000000000000000000000001C00100000000800C10004000002C000008000204640000000002002000800800800080000000001000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-dihydropyridine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-dihydropyridine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-dihydropyridine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-dihydropyridine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-dihydropyridine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-dihydropyridine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H7N/c1-2-4-6-5-3-1/h2-6H,1H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YNGDWRXWKFWCJY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 81.057849228 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C5H7N Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 81.12 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C=CNC=C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C=CNC=C1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 81.057849228 6 0 0 0 0 0 0 0 1 -1