2-(2-fluoro-3-methoxyphenyl)-2-(thiomorpholin-4-yl)acetic acid

• ChemBase ID: 701602
• Molecular Formular: C13H16FNO3S
• Molecular Mass: 285.3344432
• Monoisotopic Mass: 285.0834926
• SMILES: c1(C(N2CCSCC2)C(=O)O)c(c(OC)ccc1)F
• Canonical SMILES: COc1cccc(c1F)C(C(=O)O)N1CCSCC1
• InChI: InChI=1S/C13H16FNO3S/c1-18-10-4-2-3-9(11(10)14)12(13(16)17)15-5-7-19-8-6-15/h2-4,12H,5-8H2,1H3,(H,16,17)
• InChIKey: CRDLXGQWHWGAHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluoro-3-methoxyphenyl)-2-(thiomorpholin-4-yl)acetic acid
• IUPAC Traditional name: (2-fluoro-3-methoxyphenyl)(thiomorpholin-4-yl)acetic acid
• Synonyms: (2-fluoro-3-methoxyphenyl)(thiomorpholin-4-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7447834
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.23898032
• LogD (pH = 7.4): -1.2883136
• Log P: -0.13595612
• Molar Refractivity: 72.4703 cm^3
• Polarizability: 27.984642 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.24
• LOG S: -5.26
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4