5-(dimethoxy-1,3,5-triazin-2-yl)thiophene-2-carboxylic acid

• ChemBase ID: 733979
• Molecular Formular: C10H9N3O4S
• Molecular Mass: 267.26116
• Monoisotopic Mass: 267.03137678
• SMILES: c1(nc(nc(n1)OC)OC)c1sc(cc1)C(=O)O
• Canonical SMILES: COc1nc(OC)nc(n1)c1ccc(s1)C(=O)O
• InChI: InChI=1S/C10H9N3O4S/c1-16-9-11-7(12-10(13-9)17-2)5-3-4-6(18-5)8(14)15/h3-4H,1-2H3,(H,14,15)
• InChIKey: WWPPRNBHUGWLCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethoxy-1,3,5-triazin-2-yl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(dimethoxy-1,3,5-triazin-2-yl)thiophene-2-carboxylic acid
• Synonyms: 5-(4,6-dimethoxy-1,3,5-triazin-2-yl)thiophene-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3000283
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.21398182
• LogD (pH = 7.4): -1.0744227
• Log P: 2.3993883
• Molar Refractivity: 74.6813 cm^3
• Polarizability: 24.183558 Å^3
• Polar Surface Area: 94.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.58
• LOG S: -3.35
• Polar Surface Area: 94.43 Å^2
• Rotatable Bonds: 4