52984121 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 8 8 8 8 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 3 3 4 5 5 6 6 6 7 8 9 9 10 11 11 12 13 13 14 14 15 15 16 17 17 17 19 19 19 8 17 10 19 18 32 18 7 16 7 8 9 13 11 10 20 12 12 21 22 14 23 15 24 16 18 25 26 27 28 29 30 31 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 2 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 2.866 6.3301 5.4641 3.732 3.732 4.5981 4.5981 3.732 5.4641 5.4641 3.732 4.5981 5.4641 5.4641 4.5981 3.732 2 4.5981 6.3301 6.001 3.1951 4.5981 6.001 6.001 3.1951 1.69 1.4631 2.31 5.7101 6.3301 6.9501 5.4641 -1.06 -3.06 3.44 3.44 0.44 -1.06 -0.06 -1.56 -1.56 -2.56 -2.56 -3.06 0.44 1.44 1.94 1.44 -1.56 2.94 -4.06 -1.25 -2.87 -3.68 0.13 1.75 1.75 -1.0231 -1.87 -2.0969 -4.06 -4.68 -4.06 4.06 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 8 9 10 11 13 14 15 7 16 8 9 13 11 10 12 12 14 15 16 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 310 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 00000371C07238000000000000000000000000000000000000003C400000000000000001C000001E00000800000C0CC19E063E8E92081600A80334F74C0082882035222008D8213E6CD80C26FAC4B59B8471A866C011C8F9C7F8D9F39E01000100000800000200020000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(2,5-dimethoxyphenyl)pyridine-3-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(2,5-dimethoxyphenyl)-3-pyridinecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(2,5-dimethoxyphenyl)pyridine-3-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(2,5-dimethoxyphenyl)pyridine-3-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(2,5-dimethoxyphenyl)pyridine-3-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(2,5-dimethoxyphenyl)nicotinic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H13NO4/c1-18-10-4-6-13(19-2)11(7-10)12-5-3-9(8-15-12)14(16)17/h3-8H,1-2H3,(H,16,17) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AAVYJAYQYALXIH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.08445790 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H13NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.26 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC(=C(C=C1)OC)C2=NC=C(C=C2)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC(=C(C=C1)OC)C2=NC=C(C=C2)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 68.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.08445790 19 0 0 0 0 0 0 0 1 -1