3821 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 28 29 30 31 32 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 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 7 8 9 9 10 10 11 12 12 13 13 13 14 14 15 15 16 11 8 4 13 25 5 8 10 6 17 18 7 19 20 9 21 22 9 23 24 11 12 14 15 26 27 28 29 16 30 16 31 32 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 4 3 5 8 10 3 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 28 29 30 31 32 5.6114 2 3.232 3.732 4.5981 4.5981 3.732 2.866 2.866 4.4981 5.4378 4.3244 2.232 6.2038 5.0905 6.0302 5.2087 4.8101 4.8101 5.2087 3.3335 4.1306 2.2554 2.654 3.3397 3.7418 2.232 1.612 2.232 6.7864 4.9828 6.5051 -0.8192 -0.1352 0.7308 -0.1352 -0.6352 -1.6352 -2.1352 -0.6352 -1.6352 0.5076 0.1656 1.4924 0.7308 0.8084 2.1352 1.7932 -0.7429 -0.0526 -2.2178 -1.5275 -2.6101 -2.6101 -1.5275 -2.2178 1.3414 1.7045 1.3508 0.7308 0.1108 0.5963 2.7458 2.1917 3 8 8 8 8 8 8 4 10 10 11 12 14 15 3 11 12 14 15 16 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 269 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0722000040000000000000000000000000000000000306000000000000000010000001E02100000000C8E819824320082C000008802A05200008200002005000888818806880820328197318420086090000888071888C08E80000000000100000000000000020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-chlorophenyl)-2-(methylamino)cyclohexanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-chlorophenyl)-2-(methylamino)-1-cyclohexanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-chlorophenyl)-2-(methylamino)cyclohexanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YQEZLKZALYSWHR-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 237.0920418 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H16ClNO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 237.72 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNC1(CCCCC1=O)C2=CC=CC=C2Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNC1(CCCCC1=O)C2=CC=CC=C2Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 29.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 237.0920418 16 1 0 1 0 0 0 0 1 -1