65392521 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 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 6 8 10 5 6 7 10 8 16 17 18 19 9 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 4 5 6 7 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 2.866 5.3147 2.2458 3.732 4.232 4.4012 2.866 5.2102 2.866 2.9889 2 3.732 2 3.732 2.866 3.6656 4.4236 4.7112 3.8996 2.654 2.2554 5.275 5.8302 1.4631 4.269 1.4631 4.269 -2.9191 1.9173 2.9191 1.5809 0.7148 2.324 1.0809 0.9228 0.0809 2.25 -0.4191 -0.4191 -1.4191 -1.4191 -1.9191 0.4627 0.1252 2.861 2.6884 1.6635 0.9732 0.3062 0.9228 -0.1091 -0.1091 -1.7291 -1.7291 3 8 8 8 8 8 8 4 9 9 11 12 13 14 7 11 12 13 14 15 15 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 264 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0722000040000000000000000000000000120000000300000000000000000010000001E02000000000E02A1982230008000040090062042000002000020050008880000028808A02281131082200024800008880F80C0F00F04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(4-chlorophenyl)methyl]tetrahydrofuran-3-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(4-chlorophenyl)methyl]-3-oxolanecarbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(4-chlorophenyl)methyl]oxolane-3-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(4-chlorophenyl)methyl]oxolane-3-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(4-chlorophenyl)methyl]oxolane-3-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-chlorobenzyl)tetrahydrofuran-3-carbonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H12ClNO/c13-11-3-1-10(2-4-11)7-12(8-14)5-6-15-9-12/h1-4H,5-7,9H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ATODSAPFRXXGCF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 221.0607417 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H12ClNO Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 221.68 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COCC1(CC2=CC=C(C=C2)Cl)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COCC1(CC2=CC=C(C=C2)Cl)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 33 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 221.0607417 15 1 0 1 0 0 0 0 1 -1