69527074 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 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 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 12 13 14 15 15 17 17 8 5 13 16 5 8 9 6 7 16 10 15 11 12 18 13 19 14 20 14 21 22 23 17 24 25 26 1 2 1 3 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 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 2.866 5.4641 2 4.5981 4.5981 3.732 3.732 3.732 5.4641 4.5981 3.732 5.4641 5.4641 4.5981 2.866 2.866 2.866 6.001 4.5981 3.1951 6.001 6.001 4.5981 2.3291 3.403 2.3291 -1 0.5 -0.5 -1 0 0.5 1.5 -1.5 -1.5 2 -2.5 -2.5 1.5 -3 2 0 3 -1.19 2.62 -2.81 -2.81 1.81 -3.62 1.69 3.31 3.31 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 5 6 7 8 9 10 11 12 5 13 8 9 6 7 10 11 12 13 14 14 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 319 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07300000400000000000000000000000000000000003C400000000000000001C000001C02000000000C0AC11E243C8092081000B00734674400A2802031072008D82038669808A0E2C19391842008608000C8C80F1080C00E80000000000100000000000000020000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-chlorophenyl)-4-vinyl-pyridine-3-carbonitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-chlorophenyl)-4-ethenyl-3-pyridinecarbonitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-chlorophenyl)-4-ethenylpyridine-3-carbonitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-chlorophenyl)-4-ethenylpyridine-3-carbonitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-chlorophenyl)-4-ethenyl-pyridine-3-carbonitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-chlorophenyl)-4-vinyl-nicotinonitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H9ClN2/c1-2-10-7-8-17-14(12(10)9-16)11-5-3-4-6-13(11)15/h2-8H,1H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AWMKXQRIMBWKAU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 240.0454260 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H9ClN2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 240.69 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C=CC1=C(C(=NC=C1)C2=CC=CC=C2Cl)C#N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C=CC1=C(C(=NC=C1)C2=CC=CC=C2Cl)C#N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 36.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 240.0454260 17 0 0 0 0 0 0 0 1 -1