69592102 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 9 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 5 6 6 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 13 6 16 17 5 8 9 7 18 7 12 19 10 20 11 21 13 23 13 24 14 22 15 25 16 26 17 1 2 1 3 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 5 4 18 7 6 19 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 2 8.0622 10.6603 4.5981 5.4641 7.1962 6.3301 3.732 4.5981 2.866 3.732 7.1962 2.866 8.0622 8.9282 8.9282 9.7942 5.4641 6.3301 3.732 5.135 6.6592 2.3291 3.732 8.0622 9.4651 -1.75 -0.25 -0.75 -0.25 0.25 0.25 -0.25 0.25 -1.25 -0.25 -1.75 1.25 -1.25 1.75 1.25 0.25 -0.25 0.87 -0.87 0.87 -1.56 1.56 0.06 -2.37 2.37 1.56 8 8 8 8 1 8 8 8 8 8 8 8 8 2 2 4 4 5 6 8 9 10 11 12 14 15 6 16 8 9 7 12 10 11 13 13 14 15 16 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 309 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07301000000000000000000000000000000000000003C400000000000000001C000001D00000000000C08811E08308092081000B00724624400A2802021022008982030649808A0E2C09191842008608000C8C80F1080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[2-(4-fluorophenyl)vinyl]pyridine-2-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[2-(4-fluorophenyl)ethenyl]-2-pyridinecarbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[2-(4-fluorophenyl)ethenyl]pyridine-2-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[2-(4-fluorophenyl)ethenyl]pyridine-2-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[2-(4-fluorophenyl)ethenyl]pyridine-2-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[2-(4-fluorophenyl)vinyl]picolinonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H9FN2/c15-12-7-4-11(5-8-12)6-9-13-2-1-3-14(10-16)17-13/h1-9H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QCAFTOOEDISVRB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 224.07497646 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H9FN2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 224.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=NC(=C1)C#N)C=CC2=CC=C(C=C2)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=NC(=C1)C#N)C=CC2=CC=C(C=C2)F 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 2021.05.07 224.07497646 17 0 0 0 1 0 1 0 1 -1