54738 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 33 34 8 8 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 1 1 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 14 15 15 16 16 17 17 18 9 19 34 19 7 13 9 13 30 14 17 8 9 10 11 12 20 21 22 23 26 27 28 24 25 29 14 15 16 19 18 31 18 32 33 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 7 4 8 9 10 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 33 34 6.2228 2.5369 3.403 4.326 5.944 6.001 4.635 4.635 5.635 3.684 3.769 5.501 5.135 5.135 4.269 4.269 6.001 5.135 3.403 4.635 3.8756 3.0943 3.4924 5.811 6.038 4.079 3.232 3.459 5.191 6.5337 3.732 6.538 5.135 2 2.3284 -1.5194 -0.0194 0.5684 0.5684 -1.5194 1.5194 2.5194 1.5194 1.8284 3.0194 3.0194 -0.0194 -1.0194 -1.5194 -2.5194 -2.5194 -3.0194 -1.0194 3.1394 2.4181 2.02 1.2388 2.4825 3.3294 3.5564 3.3294 2.4825 3.5564 0.3768 -2.8294 -2.8294 -3.6394 -1.2094 8 8 3 8 8 8 8 6 6 7 14 15 16 17 14 17 10 15 16 18 18 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.04.04 433 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.04.04 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.04.04 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.04.04 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.04.04 00000371C07330000000000000000000000000000001000000002C0000000000000000018000001E00100800000D88C19E043F8892C81200A80337F77C0082802135022009D821B86CD80866FAC09D9194718866C401C8D9C7BC11020E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.04.04 2-(4-isopropyl-4-methyl-5-oxo-1H-imidazol-2-yl)pyridine-3-carboxylic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.04.04 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-3-pyridinecarboxylic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.04.04 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.04.04 2-(4-methyl-5-oxidanylidene-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.04.04 2-(4-isopropyl-5-keto-4-methyl-2-imidazolin-2-yl)nicotinic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.04.04 InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.04.04 CLQMBPJKHLGMQK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.04.04 1.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 261.111341 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 C13H15N3O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 261.2765 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.04.04 CC(C)C1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)O)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.04.04 CC(C)C1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)O)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.04.04 91.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 261.111341 19 1 0 1 0 0 0 0 1 3