21901960 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 17 8 7 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 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 7 8 10 5 6 9 10 7 16 17 8 18 19 20 21 22 23 11 12 13 24 14 25 15 26 15 27 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 14 15 16 17 18 19 20 21 22 23 24 25 26 27 5 3 2 3 3.866 2.134 3.866 2.134 3.5 2.5 4.5 3 5 3.5 4.5 4.4766 4.0781 1.9219 1.5234 4.0781 4.4766 1.5234 1.9219 4.81 2.38 5.62 3.19 2.732 -2.732 1 -0.7321 -1.232 -1.232 -2.232 -2.232 0.134 0.134 0.134 1 1 1.866 1.866 -1.3397 -0.6494 -0.6494 -1.3397 -2.8147 -2.1244 -2.1244 -2.8147 -0.403 1 1 2.403 8 8 8 8 8 8 9 9 11 12 13 14 11 12 13 14 15 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 256 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 0 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 00000371C0722000040000000000000000000000000000000000344000000000000000010000001E02000000000E02A1982230008000040090062042000002000020050008880000028808A02281131082200024800008880F80C0E00F84000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-chlorophenyl)tetrahydropyran-4-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-chlorophenyl)-4-oxanecarbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-chlorophenyl)oxane-4-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-chlorophenyl)oxane-4-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-chlorophenyl)oxane-4-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-chlorophenyl)tetrahydropyran-4-carbonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H12ClNO/c13-11-3-1-10(2-4-11)12(9-14)5-7-15-8-6-12/h1-4H,5-8H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MZHCOVGTFPCSQD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 221.0607417 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H12ClNO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 221.68 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1COCCC1(C#N)C2=CC=C(C=C2)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1COCCC1(C#N)C2=CC=C(C=C2)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 33 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 221.0607417 15 0 0 0 0 0 0 0 1 -1