70699684 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 13 13 14 12 9 14 15 5 6 7 8 9 10 16 11 17 13 18 15 12 19 12 20 14 21 22 1 1 2 3 1 2 1 1 2 1 1 2 1 2 1 1 2 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 21 22 2.866 3.732 5.4641 2.866 2.866 2 3.732 2 3.732 2 3.732 2.866 2 2.866 4.5981 1.4631 4.269 1.4631 1.4631 4.269 1.4631 2.866 3 -2.5 -0.5 0 -1 0.5 0.5 -1.5 -1.5 1.5 1.5 2 -2.5 -3 -1 0.19 0.19 -1.19 1.81 1.81 -2.81 -3.62 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 5 5 6 7 8 10 11 13 9 14 6 7 8 9 10 11 13 12 12 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 250 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 00000371807300000400000000000000000000000000000000003C400000000000000001C000001C02000000000C0AC11E243C8092081000B00734674400A2802031072008D82038669808A0E2C19391842008608000C8C80F1080C00E84000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-chlorophenyl)pyridine-2-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-chlorophenyl)-2-pyridinecarbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-chlorophenyl)pyridine-2-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-chlorophenyl)pyridine-2-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-chlorophenyl)pyridine-2-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-chlorophenyl)picolinonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H7ClN2/c13-10-5-3-9(4-6-10)11-2-1-7-15-12(11)8-14/h1-7H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GVWASMAZWFRZLO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 214.0297759 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H7ClN2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 214.65 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(N=C1)C#N)C2=CC=C(C=C2)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(N=C1)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 36.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 214.0297759 15 0 0 0 0 0 0 0 1 -1