24729968 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 8 8 8 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 2 2 3 4 4 5 5 5 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 17 17 17 9 17 16 28 16 6 15 6 7 8 10 9 18 11 19 12 13 20 12 21 22 14 23 15 16 24 25 26 27 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 2 2 1 1 1 1 1 1 2 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 2.866 9.7942 8.9282 7.1962 5.4641 6.3301 4.5981 5.4641 3.732 6.3301 4.5981 3.732 7.1962 8.0622 8.0622 8.9282 2 4.5981 6.001 5.7932 4.5981 3.1951 7.1962 8.5991 1.69 1.4631 2.31 10.3312 -0.25 0.75 2.25 -0.75 -0.75 -0.25 -0.25 -1.75 -0.75 0.75 -2.25 -1.75 1.25 0.75 -0.25 1.25 -0.75 0.37 -2.06 1.06 -2.87 -2.06 1.87 -0.56 -0.2131 -1.06 -1.2869 1.06 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 7 8 9 10 11 13 14 6 15 7 8 10 9 11 12 13 12 14 15 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 269 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07230000000000000000000000000000000000000003C400000000000000001C000001E00000800000C0CC19E063E8E92081600A80334F74C0082882035222008D8213E6CD80C26FAC4B59B8471A866C011C8F9C7B8D9F39E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(3-methoxyphenyl)pyridine-3-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(3-methoxyphenyl)-3-pyridinecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(3-methoxyphenyl)pyridine-3-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(3-methoxyphenyl)pyridine-3-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(3-methoxyphenyl)pyridine-3-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(3-methoxyphenyl)nicotinic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H11NO3/c1-17-11-4-2-3-9(7-11)12-6-5-10(8-14-12)13(15)16/h2-8H,1H3,(H,15,16) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IMCPEUZGVSCIJS-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 2021.05.07 229.07389321 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H11NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 229.23 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC=CC(=C1)C2=NC=C(C=C2)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC=CC(=C1)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 59.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 229.07389321 17 0 0 0 0 0 0 0 1 -1