67050467 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 8 7 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 1 1 2 2 2 3 3 4 5 5 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 7 7 10 23 15 17 18 6 7 19 20 8 9 11 21 12 22 13 15 14 24 14 25 16 26 27 28 17 29 18 2 1 1 1 1 2 3 1 1 1 1 2 1 1 1 2 1 1 2 2 1 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 26 27 28 29 4.5981 2.866 3.732 2.866 3.732 4.5981 3.732 5.4641 4.5981 2.866 6.3301 5.4641 2 6.3301 3.732 2 2.866 2.866 3.52 3.1215 5.4641 4.0611 2.3291 6.8671 5.4641 1.4631 6.8671 4.269 1.4631 0.75 0.75 -1.75 -4.25 2.25 2.75 1.25 2.25 3.75 -0.25 2.75 4.25 -0.75 3.75 -0.75 -1.75 -2.25 -3.25 2.8326 2.1423 1.63 4.06 1.06 2.44 4.87 -0.44 4.06 -0.44 -2.06 8 8 8 8 8 8 8 8 8 8 8 8 3 3 6 6 8 9 10 10 11 12 13 16 15 17 8 9 11 12 13 15 14 14 16 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 327 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07320000000000000000000000000000000000000003C400000000000000001C000001E00100000000C08C19E043CC092C81000B80735775400A2802031122008D82138749808E0F2C09591942008609400C8C80F1888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(6-cyano-3-pyridyl)-2-phenyl-acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(6-cyano-3-pyridinyl)-2-phenylacetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(6-cyanopyridin-3-yl)-2-phenylacetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(6-cyanopyridin-3-yl)-2-phenylacetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(6-cyanopyridin-3-yl)-2-phenyl-ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(6-cyano-3-pyridyl)-2-phenyl-acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H11N3O/c15-9-12-6-7-13(10-16-12)17-14(18)8-11-4-2-1-3-5-11/h1-7,10H,8H2,(H,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MKKZSJQTKMUSJC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 237.090211983 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H11N3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 237.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CC(=O)NC2=CN=C(C=C2)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CC(=O)NC2=CN=C(C=C2)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 65.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 237.090211983 18 0 0 0 0 0 0 0 1 -1