2-methoxy-5-(thiomorpholin-4-ylmethyl)benzoic acid

• ChemBase ID: 783707
• Molecular Formular: C13H17NO3S
• Molecular Mass: 267.34398
• Monoisotopic Mass: 267.09291441
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CCSCC1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCSCC1
• InChI: InChI=1S/C13H17NO3S/c1-17-12-3-2-10(8-11(12)13(15)16)9-14-4-6-18-7-5-14/h2-3,8H,4-7,9H2,1H3,(H,15,16)
• InChIKey: AUFNCIYIKUOQHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-(thiomorpholin-4-ylmethyl)benzoic acid
• IUPAC Traditional name: 2-methoxy-5-(thiomorpholin-4-ylmethyl)benzoic acid
• Synonyms: 2-methoxy-5-(thiomorpholin-4-ylmethyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1894464
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.93313426
• LogD (pH = 7.4): -1.1002357
• Log P: -0.9349794
• Molar Refractivity: 73.6802 cm^3
• Polarizability: 28.243032 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: 1.46
• LOG S: -2.4
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4