69110458 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 9 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 2 2 3 3 4 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 16 17 17 17 19 19 19 15 14 19 18 31 18 7 10 7 11 12 8 9 20 13 18 13 17 15 21 16 22 23 15 16 24 25 26 27 28 29 30 1 1 1 1 1 2 2 1 1 2 1 1 2 1 1 1 2 1 1 1 2 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 2 2 7.1962 5.4641 6.3301 4.5981 5.4641 5.4641 6.3301 7.1962 3.732 4.5981 7.1962 2.866 2.866 3.732 8.0622 6.3301 2 4.9272 3.732 5.135 7.7331 3.732 7.7522 8.5991 8.3722 1.38 2 2.62 7.1962 -0.31 -2.31 2.69 2.69 -0.81 -0.81 -0.31 0.69 1.19 -0.31 -0.31 -1.81 0.69 -1.81 -0.81 -2.31 -0.81 2.19 -3.31 1 0.31 -2.12 1 -2.93 -1.3469 -1.12 -0.2731 -3.31 -3.93 -3.31 3.31 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 8 9 10 11 12 14 14 7 10 11 12 8 9 13 13 15 16 15 16 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 326 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 00000371C07231000000000000000000000000000000000000003C400000000000000001C000001F00000800000C0C819E0A328E92081600A80324F24C00828820252220089821366CD80C26F2C4B59B84712864C011C8F987BCD8F38E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-fluoro-4-methoxy-phenyl)-6-methyl-pyridine-4-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-fluoro-4-methoxyphenyl)-6-methyl-4-pyridinecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-fluoro-4-methoxyphenyl)-6-methylpyridine-4-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-fluoro-4-methoxyphenyl)-6-methylpyridine-4-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-fluoranyl-4-methoxy-phenyl)-6-methyl-pyridine-4-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-fluoro-4-methoxy-phenyl)-6-methyl-isonicotinic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H12FNO3/c1-8-5-10(14(17)18)7-12(16-8)9-3-4-13(19-2)11(15)6-9/h3-7H,1-2H3,(H,17,18) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RIWSSNGEHPCPCQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 261.08012141 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H12FNO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 261.25 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=CC(=N1)C2=CC(=C(C=C2)OC)F)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=CC(=N1)C2=CC(=C(C=C2)OC)F)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 2021.05.07 261.08012141 19 0 0 0 0 0 0 0 1 -1