53223349 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 9 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 2 2 3 3 4 5 5 6 6 6 7 8 9 9 10 10 11 11 12 13 14 14 15 15 16 18 18 18 8 11 18 17 28 17 7 16 7 8 9 10 12 13 19 14 20 12 13 21 22 15 23 16 17 24 25 26 27 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 2 1 2 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 3.732 4.5981 2.866 2.866 3.732 3.732 2.866 4.5981 4.5981 3.732 2.866 4.5981 4.5981 3.732 2.866 3.732 4.5981 5.135 5.135 2.3291 5.135 5.135 2.3291 4.2881 5.135 4.9081 4.5981 -0.81 -3.81 3.69 3.69 0.69 -0.81 0.19 -1.31 -1.31 0.69 -2.81 -2.31 -2.31 1.69 2.19 1.69 3.19 -4.31 -1 0.38 -2.62 -2.62 2 2 -4.8469 -4.62 -3.7731 4.31 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 8 9 10 11 11 14 15 7 16 8 9 10 12 13 14 12 13 15 16 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 300 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 5 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C07231000000000000000000000000000000000000003C400000000000000001C000001F00000800000C0CC19E0E3E8E92081600A80334F74C0082882035222008D8213E6CD80C26FAC4B59B8471A866C011C8F9C798D9E39E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 6-(2-fluoro-4-methoxy-phenyl)pyridine-3-carboxylic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 6-(2-fluoro-4-methoxyphenyl)-3-pyridinecarboxylic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 6-(2-fluoro-4-methoxyphenyl)pyridine-3-carboxylic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 6-(2-fluoranyl-4-methoxy-phenyl)pyridine-3-carboxylic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 6-(2-fluoro-4-methoxy-phenyl)nicotinic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C13H10FNO3/c1-18-9-3-4-10(11(14)6-9)12-5-2-8(7-15-12)13(16)17/h2-7H,1H3,(H,16,17) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 LHXSHPLUNGQUHS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 247.064471 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C13H10FNO3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 247.221803 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 COC1=CC(=C(C=C1)C2=NC=C(C=C2)C(=O)O)F SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 COC1=CC(=C(C=C1)C2=NC=C(C=C2)C(=O)O)F 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 2011.09.13 247.064471 18 0 0 0 0 0 0 0 1 1