53223258 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 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 4 4 5 5 5 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 14 15 15 16 18 18 18 8 14 17 31 17 6 16 6 7 10 9 8 19 11 13 17 12 20 12 21 22 15 23 18 24 25 16 26 27 28 29 30 1 1 1 1 2 1 2 1 2 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 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 3.403 2.5369 3.403 6.001 5.135 5.135 4.269 4.269 4.269 6.001 5.135 6.001 4.269 3.403 5.135 6.001 3.403 2.5369 3.732 6.538 5.135 6.538 3.732 3.615 4.0135 5.135 6.538 2.2269 2 2.8469 2 -1.75 1.75 0.25 1.75 0.25 1.25 -0.25 -1.25 1.75 -0.25 -1.75 -1.25 2.75 -2.75 3.25 2.75 1.25 -3.25 0.06 0.06 -2.37 -1.56 3.06 -3.3326 -2.6423 3.87 3.06 -2.7131 -3.56 -3.7869 1.44 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 7 8 9 10 11 13 15 6 16 7 10 9 8 11 13 12 12 15 16 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 282 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 00000371C07230000000000000000000000000000000000000003C400000000000000001C000001E00000800000C0CE19E063E8E92081600A80334F74C0082882035222008D8213E6CD80C26FAC4B59B8679A8E6C011C8F9C7B8D9F28E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-ethoxyphenyl)pyridine-3-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-ethoxyphenyl)-3-pyridinecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-ethoxyphenyl)pyridine-3-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-ethoxyphenyl)pyridine-3-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-ethoxyphenyl)pyridine-3-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-m-phenetylnicotinic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H13NO3/c1-2-18-11-6-3-5-10(9-11)13-12(14(16)17)7-4-8-15-13/h3-9H,2H2,1H3,(H,16,17) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CXLUXBWRPPCUKQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 243.08954328 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H13NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 243.26 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=CC=CC(=C1)C2=C(C=CC=N2)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=CC=CC(=C1)C2=C(C=CC=N2)C(=O)O 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 2021.05.07 243.08954328 18 0 0 0 0 0 0 0 1 -1