901941 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 8 7 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 1 1 1 1 2 2 2 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 12 13 13 14 14 14 15 15 17 16 5 6 18 6 17 16 29 30 9 10 8 11 12 14 13 16 11 19 12 20 21 22 15 23 24 25 26 17 27 28 2 1 1 1 1 2 1 1 1 2 1 2 2 1 1 1 1 1 1 2 1 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 3.403 5.135 6.001 2.5369 6.001 5.135 7.7331 4.269 6.001 6.8671 6.8671 7.7331 4.269 8.5991 5.135 3.403 6.001 4.5981 5.4641 6.8671 6.8671 8.27 3.732 8.2891 9.136 8.9091 5.135 6.538 2 2.5369 -0.5 -0.5 1 1 -1 0.5 -2 1 -2 -0.5 -2.5 -1 2 -2.5 2.5 0.5 2 -0.81 -2.31 0.12 -3.12 -0.69 2.31 -3.0369 -2.81 -1.9631 3.12 2.31 0.69 1.62 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 5 6 7 7 8 9 10 13 15 6 17 9 10 8 11 12 13 11 12 15 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 261 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 2 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 00000371C07320000000000000000000000000000000000000003C400000000000000001C000001E00100000000C08C19A043FF092C81000A8023777740082802935022009D8213864D88820FAC0DD91842188689002C8C9E71881000E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-methylanilino)pyridine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-methylanilino)-3-pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-methylanilino)pyridine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-methylanilino)pyridine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4-methylphenyl)amino]pyridine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(p-toluidino)nicotinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H13N3O/c1-9-4-6-10(7-5-9)16-13-11(12(14)17)3-2-8-15-13/h2-8H,1H3,(H2,14,17)(H,15,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QSBJMVSZUKBBIL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 227.105862047 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H13N3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 227.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)NC2=C(C=CC=N2)C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)NC2=C(C=CC=N2)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 68 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 227.105862047 17 0 0 0 0 0 0 0 1 -1