53223259 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 15 15 15 16 17 17 17 8 15 18 31 18 6 16 6 7 9 11 8 19 10 12 20 12 21 13 22 23 14 24 16 18 17 25 26 27 28 29 30 1 1 1 1 2 2 1 1 2 1 1 1 1 2 2 1 1 1 2 1 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 3.732 10.6603 9.7942 8.0622 6.3301 7.1962 5.4641 4.5981 6.3301 4.5981 7.1962 5.4641 8.0622 8.9282 2.866 8.9282 2 9.7942 5.4641 6.8671 4.0611 6.6592 5.4641 8.0622 2.4675 3.2646 9.4651 2.31 1.4631 1.69 11.1972 -0.25 0.75 2.25 -0.75 -0.75 -0.25 -0.25 -0.75 -1.75 -1.75 0.75 -2.25 1.25 0.75 -0.75 -0.25 -0.25 1.25 0.37 -2.06 -2.06 1.06 -2.87 1.87 -1.225 -1.225 -0.56 0.2869 0.06 -0.7869 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 16 7 9 11 8 10 12 12 13 14 16 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 282 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C07230000000000000000000000000000000000000003C400000000000000001C000001E00000800000C0CE19E063E8E92081600A80334F74C0082882035222008D8213E6CD80C26FAC4B59B8679A8E6C011C8F9C7B8D9F39E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 6-(3-ethoxyphenyl)pyridine-3-carboxylic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 6-(3-ethoxyphenyl)-3-pyridinecarboxylic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 6-(3-ethoxyphenyl)pyridine-3-carboxylic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 6-(3-ethoxyphenyl)pyridine-3-carboxylic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 6-m-phenetylnicotinic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C14H13NO3/c1-2-18-12-5-3-4-10(8-12)13-7-6-11(9-15-13)14(16)17/h3-9H,2H2,1H3,(H,16,17) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 OXXLCGCABGXUPM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 243.089543 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C14H13NO3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 243.25792 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCOC1=CC=CC(=C1)C2=NC=C(C=C2)C(=O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCOC1=CC=CC(=C1)C2=NC=C(C=C2)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 59.4 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 243.089543 18 0 0 0 0 0 0 0 1 1