8119 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 6 7 20 3 4 8 9 5 10 11 6 12 13 7 14 15 16 17 18 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3.1235 2.6235 3.6235 2 4.247 2.2225 4.0245 2.7614 2.0649 4.1821 3.4855 1.6134 1.4414 4.8056 4.6335 1.6025 2.0846 4.1624 4.6445 3.1235 -0.7853 1.4053 1.4053 0.6235 0.6235 -0.3514 -0.3514 2.0098 1.6743 1.6743 2.0098 1.1082 0.3545 0.3545 1.1082 -0.3514 -0.9559 -0.9559 -0.3514 -1.4053 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 37.4 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 00000371C0620000000000000000000000000000000000000000000000000580000000000000001C00100000000800C10004000002C000000000000000000000000000000000800800000000020080000400000010008000011000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 azepane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 azepane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 azepane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 azepane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 azepane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 azepane InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZSIQJIWKELUFRJ-UHFFFAOYSA-N Log P XLogP3 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 99.104799419 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H13N Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 99.17 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCCNCC1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCCNCC1 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 99.104799419 7 0 0 0 0 0 0 0 1 -1