53223331 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 12 12 13 14 14 15 15 16 18 18 18 8 11 18 17 28 17 7 16 7 8 10 9 11 14 17 12 19 13 13 20 21 15 22 16 23 24 25 26 27 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 2 1 2 1 1 1 2 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 2 2 6.3301 5.4641 2.866 3.732 3.732 2.866 4.5981 4.5981 2.866 4.5981 3.732 4.5981 3.732 2.866 5.4641 2 5.135 5.135 3.732 5.135 3.732 2.3291 1.38 2 2.62 6.8671 0 -2 1.5 0 1.5 0 1 -0.5 1.5 -0.5 -1.5 -1.5 -2 2.5 3 2.5 1 -3 -0.19 -1.81 -2.62 2.81 3.62 2.81 -3 -3.62 -3 1.19 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 8 9 10 11 12 14 15 7 16 8 10 9 11 14 12 13 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 00000371C07231000000000000000000000000000000000000003C400000000000000001C000001F00000800000C0CC19E0E3E8E92081600A80334F74C0082882035222008D8213E6CD80C26FAC4B59B8471A866C011C8F9C7B8D9F28E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(2-fluoro-3-methoxy-phenyl)pyridine-3-carboxylic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(2-fluoro-3-methoxyphenyl)-3-pyridinecarboxylic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(2-fluoro-3-methoxyphenyl)pyridine-3-carboxylic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(2-fluoranyl-3-methoxy-phenyl)pyridine-3-carboxylic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(2-fluoro-3-methoxy-phenyl)nicotinic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C13H10FNO3/c1-18-10-6-2-4-8(11(10)14)12-9(13(16)17)5-3-7-15-12/h2-7H,1H3,(H,16,17) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 ZANWZGLIXWYUBK-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=CC(=C1F)C2=C(C=CC=N2)C(=O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 COC1=CC=CC(=C1F)C2=C(C=CC=N2)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 2011.09.13 247.064471 18 0 0 0 0 0 0 0 1 1