[2-(2-amino-6-fluoro-1,3-benzothiazol-4-yl)phenyl]methanol

• ChemBase ID: 535787
• Molecular Formular: C14H11FN2OS
• Molecular Mass: 274.3133432
• Monoisotopic Mass: 274.0576122
• SMILES: c12nc(sc2cc(cc1c1c(CO)cccc1)F)N
• Canonical SMILES: OCc1ccccc1c1cc(F)cc2c1nc(s2)N
• InChI: InChI=1S/C14H11FN2OS/c15-9-5-11(10-4-2-1-3-8(10)7-18)13-12(6-9)19-14(16)17-13/h1-6,18H,7H2,(H2,16,17)
• InChIKey: OFIAETAAGFRJBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2-amino-6-fluoro-1,3-benzothiazol-4-yl)phenyl]methanol
• IUPAC Traditional name: [2-(2-amino-6-fluoro-1,3-benzothiazol-4-yl)phenyl]methanol
• Synonyms: [2-(2-amino-6-fluoro-1,3-benzothiazol-4-yl)phenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.096629
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9684243
• LogD (pH = 7.4): 2.9910762
• Log P: 2.9913733
• Molar Refractivity: 73.4709 cm^3
• Polarizability: 29.800764 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.49
• LOG S: -3.33
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 2