[2-(2-amino-1,3-benzothiazol-5-yl)phenyl]methanol

• ChemBase ID: 336764
• Molecular Formular: C14H12N2OS
• Molecular Mass: 256.32288
• Monoisotopic Mass: 256.06703401
• SMILES: n1c(sc2c1cc(c1c(CO)cccc1)cc2)N
• Canonical SMILES: OCc1ccccc1c1ccc2c(c1)nc(s2)N
• InChI: InChI=1S/C14H12N2OS/c15-14-16-12-7-9(5-6-13(12)18-14)11-4-2-1-3-10(11)8-17/h1-7,17H,8H2,(H2,15,16)
• InChIKey: OVVOIOLBZIYGCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2-amino-1,3-benzothiazol-5-yl)phenyl]methanol
• IUPAC Traditional name: [2-(2-amino-1,3-benzothiazol-5-yl)phenyl]methanol
• Synonyms: [2-(2-amino-1,3-benzothiazol-5-yl)phenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.116407
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8189301
• LogD (pH = 7.4): 2.848283
• Log P: 2.8486714
• Molar Refractivity: 73.2545 cm^3
• Polarizability: 30.197521 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: 2.37
• LOG S: -3.1
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 2