53239977 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 17 8 7 7 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 1 2 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 10 11 12 13 14 14 16 16 17 17 18 19 19 19 13 15 11 12 15 19 29 7 9 11 7 12 15 20 10 13 14 10 21 22 23 24 16 17 25 18 26 18 27 28 30 31 32 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 9 5 21 10 8 22 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 2.866 5.4641 7.1962 7.1962 5.4641 6.3301 5.4641 3.732 4.5981 4.5981 6.3301 7.1962 2.866 3.732 6.3301 2 2.866 2 7.1962 4.9272 4.0611 5.135 6.3301 7.7331 4.269 1.4631 2.866 1.4631 7.7331 7.8162 7.1962 6.5762 -0.75 2.75 -0.25 2.75 -0.25 1.25 0.75 -2.25 -0.75 -1.75 -0.75 0.75 -1.75 -3.25 2.25 -2.25 -3.75 -3.25 3.75 1.06 -0.44 -2.06 -1.37 1.06 -3.56 -1.94 -4.37 -3.56 2.44 3.75 4.37 3.75 8 8 8 8 8 8 8 8 1 8 8 8 8 3 3 5 5 6 6 8 8 9 13 14 16 17 11 12 7 11 7 12 13 14 10 16 17 18 18 0 Compound Canonicalized 5 2011.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 332 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 00000371C07320000400000000000000000000000000000000003C400000000000000001C000001E02100000000C02C19A243E8092C81000A8023177540082802035052008D8A12846D80820FAC1D791842188608200C8C9C71881000E00000000000100000000000000020000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[2-(2-chlorophenyl)vinyl]-N-methyl-pyridine-3-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[2-(2-chlorophenyl)ethenyl]-N-methyl-3-pyridinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[2-(2-chlorophenyl)ethenyl]-<I>N</I>-methylpyridine-3-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[2-(2-chlorophenyl)ethenyl]-N-methylpyridine-3-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[2-(2-chlorophenyl)ethenyl]-N-methyl-pyridine-3-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[2-(2-chlorophenyl)vinyl]-N-methyl-nicotinamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H13ClN2O/c1-17-15(19)13-8-11(9-18-10-13)6-7-12-4-2-3-5-14(12)16/h2-10H,1H3,(H,17,19) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HVTWLTGGYKBXHX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 272.0716407 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H13ClN2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 272.73 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CNC(=O)C1=CN=CC(=C1)C=CC2=CC=CC=C2Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CNC(=O)C1=CN=CC(=C1)C=CC2=CC=CC=C2Cl 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 2021.05.07 272.0716407 19 0 0 0 1 0 1 0 1 -1