6451476 1 2 3 4 5 6 7 8 9 10 11 12 13 14 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 2 3 8 4 9 5 10 6 11 7 12 7 13 14 1 1 1 2 1 2 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 3.1235 2.2225 4.0245 2 4.247 2.6235 3.6235 3.1235 1.7378 4.5092 1.3955 4.8514 2.3545 3.8925 -0.7853 -0.3514 -0.3514 0.6235 0.6235 1.4053 1.4053 -1.4053 -0.738 -0.738 0.7615 0.7615 1.9639 1.9639 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 106 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 0000037180620000000000000000000000000000000000000000000000000400000000000000001C00100000000800C10004000002C000008000204640000000000002000808800800000800000001000000000000000080000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1H-azepine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1H-azepine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1<I>H</I>-azepine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1H-azepine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1H-azepine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1H-azepine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H7N/c1-2-4-6-7-5-3-1/h1-7H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XYOVOXDWRFGKEX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 93.057849228 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H7N Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 93.13 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=CNC=C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=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 93.057849228 7 0 0 0 0 0 0 0 1 -1