10560274 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 4 6 11 5 6 15 7 16 17 18 19 8 11 20 9 10 12 21 13 22 14 23 14 24 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 4 2 5 6 15 3 1 7 5 8 11 20 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 3.732 4.0981 2 4.5981 4.5981 5.0981 3.732 3.732 2.866 4.5981 2.866 2.866 4.5981 3.732 3.9992 4.8101 5.2087 5.6807 5.2057 3.732 2.3291 5.135 2.3291 5.135 -3.183 3.183 1.817 2.317 1.317 3.183 0.817 -0.183 -0.683 -0.683 1.317 -1.683 -1.683 -2.183 2.1565 0.7344 1.4246 2.971 3.7936 1.437 -0.373 -0.373 -1.993 -1.993 3 3 8 8 8 8 8 8 4 7 8 8 9 10 12 13 5 5 9 10 12 13 14 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 239 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0722000040000000000000000001200000000000000300000000000000000010000001E02000000000D16A1982230008000040090062042000002000020050008880000028808A02281131080200024800008880F80C0F00E84000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)-3-(oxiran-2-yl)propanenitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)-3-(2-oxiranyl)propanenitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)-3-(oxiran-2-yl)propanenitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)-3-(oxiran-2-yl)propanenitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)-3-(oxiran-2-yl)propanenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)-3-(oxiran-2-yl)propionitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H10ClNO/c12-10-3-1-8(2-4-10)9(6-13)5-11-7-14-11/h1-4,9,11H,5,7H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IPRWYKMLNMEMIK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 207.0450916 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H10ClNO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 207.65 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(O1)CC(C#N)C2=CC=C(C=C2)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(O1)CC(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 36.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 207.0450916 14 2 0 2 0 0 0 0 1 -1