68465964 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 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 8 5 13 15 5 6 7 8 9 16 10 17 11 12 18 12 19 14 20 21 14 15 22 1 1 2 3 1 2 1 2 1 1 2 1 1 2 1 1 1 2 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 3.732 5.4641 8.0622 3.732 4.5981 3.732 2.866 4.5981 2.866 2 5.4641 2 6.3301 6.3301 7.1962 4.269 2.866 2.866 1.4631 5.4641 1.4631 6.8671 1.75 -0.25 -0.75 -0.25 0.25 -1.25 0.25 1.25 -1.75 -0.25 1.75 -1.25 0.25 1.25 -0.25 -1.56 0.87 -2.37 0.06 2.37 -1.56 1.56 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 5 6 7 8 9 10 11 13 5 13 6 7 8 9 10 11 12 12 14 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 252 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 00000371807300000400000000000000000000000000000000003C400000000000000001C000001C02000000000C0A811E20308092081000B00724624400A2802021072008982030669808A0E2C19391C42008608000C8C80F1080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-chloro-6-phenyl-pyridine-2-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-chloro-6-phenyl-2-pyridinecarbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-chloro-6-phenylpyridine-2-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-chloro-6-phenylpyridine-2-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-chloranyl-6-phenyl-pyridine-2-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-chloro-6-phenyl-picolinonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H7ClN2/c13-11-7-6-10(8-14)15-12(11)9-4-2-1-3-5-9/h1-7H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BCWVGIAVWLJVFM-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(C=C1)C2=C(C=CC(=N2)C#N)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2=C(C=CC(=N2)C#N)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