53223705 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 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 1 1 1 2 2 3 4 4 5 5 5 6 6 7 8 8 9 9 10 11 12 12 12 13 13 14 14 15 15 16 16 16 17 18 18 18 10 16 19 34 19 7 17 6 7 9 8 12 13 10 20 11 21 11 22 23 24 25 14 26 15 27 17 19 18 28 29 30 31 32 33 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 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 32 33 34 3.732 4.5981 2.866 2.866 3.732 2.866 3.732 2.866 4.5981 3.732 4.5981 2 4.5981 4.5981 3.732 4.5981 2.866 4.5981 3.732 2.3291 5.135 5.135 2.31 1.4631 1.69 5.135 5.135 5.2087 4.8101 2.3291 3.9781 4.5981 5.2181 4.5981 -3.31 4.19 4.19 1.19 -0.31 -0.81 0.69 -1.81 -0.81 -2.31 -1.81 -0.31 1.19 2.19 2.69 -3.81 2.19 -4.81 3.69 -2.12 -0.5 -2.12 0.2269 -0 -0.8469 0.88 2.5 -3.9177 -3.2274 2.5 -4.81 -5.43 -4.81 4.81 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 7 8 9 10 13 14 15 7 17 6 9 8 13 10 11 11 14 15 17 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 308 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07230000000000000000000000000000000000000003C400000000000000001C000001E00000800000C0CE19E063E8E92081600A80334F74C0082882035222008D8213E6CD80C26FAC4B59B8679A8E6C011C8F9C798D9F39EA0000100001000004000020000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(4-ethoxy-2-methyl-phenyl)pyridine-3-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(4-ethoxy-2-methylphenyl)-3-pyridinecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(4-ethoxy-2-methylphenyl)pyridine-3-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(4-ethoxy-2-methylphenyl)pyridine-3-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(4-ethoxy-2-methyl-phenyl)pyridine-3-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(4-ethoxy-2-methyl-phenyl)nicotinic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H15NO3/c1-3-19-12-5-6-13(10(2)8-12)14-7-4-11(9-16-14)15(17)18/h4-9H,3H2,1-2H3,(H,17,18) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FDTPTMJABVSCRN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 257.10519334 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H15NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 257.28 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=CC(=C(C=C1)C2=NC=C(C=C2)C(=O)O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=CC(=C(C=C1)C2=NC=C(C=C2)C(=O)O)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 59.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 257.10519334 19 0 0 0 0 0 0 0 1 -1