2-(5-chloro-2-methoxyphenyl)-2-(thiomorpholin-4-yl)acetic acid

• ChemBase ID: 863606
• Molecular Formular: C13H16ClNO3S
• Molecular Mass: 301.78904
• Monoisotopic Mass: 301.05394206
• SMILES: c1(C(N2CCSCC2)C(=O)O)c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1C(C(=O)O)N1CCSCC1)Cl
• InChI: InChI=1S/C13H16ClNO3S/c1-18-11-3-2-9(14)8-10(11)12(13(16)17)15-4-6-19-7-5-15/h2-3,8,12H,4-7H2,1H3,(H,16,17)
• InChIKey: YGMOJVTUSFEVSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-2-methoxyphenyl)-2-(thiomorpholin-4-yl)acetic acid
• IUPAC Traditional name: (5-chloro-2-methoxyphenyl)(thiomorpholin-4-yl)acetic acid
• Synonyms: (5-chloro-2-methoxyphenyl)(thiomorpholin-4-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1554083
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.26904097
• LogD (pH = 7.4): -0.51993334
• Log P: -0.26470092
• Molar Refractivity: 77.0587 cm^3
• Polarizability: 30.164068 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: 2.93
• LOG S: -5.97
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4