67163729 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 9 7 7 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 12 12 13 13 14 14 14 15 7 11 16 5 6 8 9 10 7 17 14 11 18 12 19 13 20 16 15 21 15 22 23 24 25 1 1 2 3 1 1 2 2 1 2 1 1 1 1 1 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 23 24 25 4.5981 4.5981 2 4.5981 4.5981 5.4641 5.4641 3.732 5.4641 3.732 3.732 5.4641 3.732 6.3301 4.5981 2.866 6.001 3.1951 6.001 3.1951 6.001 3.1951 6.0201 6.8671 6.6401 3.25 -2.75 -3.25 -0.75 0.25 -1.25 -2.25 -1.25 0.75 0.75 -2.25 1.75 1.75 -2.75 2.25 -2.75 -0.94 -0.94 0.44 0.44 2.06 2.06 -3.2869 -3.06 -2.2131 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 5 5 6 8 9 10 12 13 7 11 6 8 9 10 7 11 12 13 15 15 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 275 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07301000000000000000000000000000000000000003C400000000000000001C000001D00000000000C08811E08328092081000B00724624400A2802021022008982030649808A062C09191842008608000C8C80F1080C00E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-fluorophenyl)-6-methyl-pyridine-2-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-fluorophenyl)-6-methyl-2-pyridinecarbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-fluorophenyl)-6-methylpyridine-2-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-fluorophenyl)-6-methylpyridine-2-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-fluorophenyl)-6-methyl-pyridine-2-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-fluorophenyl)-6-methyl-picolinonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H9FN2/c1-9-6-11(7-13(8-15)16-9)10-2-4-12(14)5-3-10/h2-7H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IVYHMZDFDYGXNN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 212.07497646 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H9FN2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 212.22 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC(=N1)C#N)C2=CC=C(C=C2)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC(=N1)C#N)C2=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 2021.05.07 212.07497646 16 0 0 0 0 0 0 0 1 -1