70972152 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 8 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 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 16 17 8 8 10 22 4 13 6 7 7 8 9 11 12 18 13 21 16 19 20 14 23 15 24 25 17 26 17 27 28 29 30 31 2 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 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 30 31 2 2.866 5.4641 4.5981 3.732 4.5981 3.732 2.866 4.5981 2 3.732 5.4641 5.4641 3.732 5.4641 2 4.5981 3.1951 1.3894 1.788 4.5981 3.403 3.1951 6.001 6.001 3.1951 6.001 2.62 2 1.38 4.5981 0.75 2.25 -0.25 -0.75 0.75 -1.75 -0.25 1.25 1.25 2.75 -2.25 -2.25 0.75 -3.25 -3.25 3.75 -3.75 -0.56 2.8577 2.1674 1.87 2.56 -1.94 -1.94 1.06 -3.56 -3.56 3.75 4.37 3.75 -4.37 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 5 5 6 6 9 11 12 14 15 4 13 7 7 9 11 12 13 14 15 17 17 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 249 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07320000000000000000000000000000000000000003C400000000000000001C000001E00100000000C08C19E043E8092C81000A8033577540082802035022008D8A13864D80820F2C09591842108609600C8C9871C88C08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-ethyl-2-phenyl-pyridine-4-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-ethyl-2-phenyl-4-pyridinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-ethyl-2-phenylpyridine-4-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-ethyl-2-phenylpyridine-4-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-ethyl-2-phenyl-pyridine-4-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-ethyl-2-phenyl-isonicotinamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H14N2O/c1-2-15-14(17)12-8-9-16-13(10-12)11-6-4-3-5-7-11/h3-10H,2H2,1H3,(H,15,17) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OQBUXSRBCUGIQW-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 226.110613074 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H14N2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 226.27 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCNC(=O)C1=CC(=NC=C1)C2=CC=CC=C2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCNC(=O)C1=CC(=NC=C1)C2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 42 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 226.110613074 17 0 0 0 0 0 0 0 1 -1