70672180 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 28 29 30 31 32 33 34 35 17 17 7 7 6 6 6 6 6 6 6 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 3 3 4 5 5 5 5 6 7 7 8 8 9 9 10 10 11 12 13 13 14 15 15 16 16 18 18 19 19 20 21 21 22 22 23 11 12 6 8 17 6 7 17 24 9 11 12 10 13 14 25 18 19 15 16 14 26 27 20 28 20 29 21 30 22 31 32 23 33 23 34 35 1 1 1 2 3 1 1 1 1 2 2 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 5 6 7 17 24 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 28 29 30 31 32 33 34 35 2.866 4.5981 6.3301 4.5981 4.5981 5.4641 3.732 7.1962 5.4641 8.0622 2.866 3.732 7.1962 6.3301 2 2.866 4.5981 8.0622 8.9282 2 8.9282 9.7942 9.7942 5.135 4.9272 7.7331 6.3301 1.4631 2.866 7.5252 8.9282 1.4631 8.9282 10.3312 10.3312 -1 2 -0 -2 -0 0.5 0.5 0.5 1.5 0 -0 1.5 1.5 2 0.5 2 -1 -1 0.5 1.5 -1.5 0 -1 -0.31 1.81 1.81 2.62 0.19 2.62 -1.31 1.12 1.81 -2.12 0.31 -1.31 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 6 7 7 8 9 10 10 11 12 13 15 16 18 19 21 22 6 8 17 9 11 12 13 14 18 19 15 16 14 20 20 21 22 23 23 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 416 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B00000600000000000000000000000000000000003C608000000000000001D000001C02000000000D0A811E20308092081000B0072462440082802021072008982030669808A0E2C19391842008608000C8C80F1080C00E80000000008100000000000001020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2,6-dichlorophenyl)-2-(6-phenyl-2-pyridyl)acetonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2,6-dichlorophenyl)-2-(6-phenyl-2-pyridinyl)acetonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2,6-dichlorophenyl)-2-(6-phenylpyridin-2-yl)acetonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2,6-dichlorophenyl)-2-(6-phenylpyridin-2-yl)acetonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2,6-bis(chloranyl)phenyl]-2-(6-phenylpyridin-2-yl)ethanenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2,6-dichlorophenyl)-2-(6-phenyl-2-pyridyl)acetonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H12Cl2N2/c20-15-8-4-9-16(21)19(15)14(12-22)18-11-5-10-17(23-18)13-6-2-1-3-7-13/h1-11,14H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VDXUIFPTRYEZPD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 338.0377538 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H12Cl2N2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C2=NC(=CC=C2)C(C#N)C3=C(C=CC=C3Cl)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C2=NC(=CC=C2)C(C#N)C3=C(C=CC=C3Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 36.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 338.0377538 23 1 0 1 0 0 0 0 1 -1