1-(4-chloro-1H-indole-2-carbonyl)azetidin-3-ol

• ChemBase ID: 850944
• Molecular Formular: C12H11ClN2O2
• Molecular Mass: 250.68094
• Monoisotopic Mass: 250.05090528
• SMILES: c1(C(=O)N2CC(C2)O)cc2c([nH]1)cccc2Cl
• Canonical SMILES: OC1CN(C1)C(=O)c1cc2c([nH]1)cccc2Cl
• InChI: InChI=1S/C12H11ClN2O2/c13-9-2-1-3-10-8(9)4-11(14-10)12(17)15-5-7(16)6-15/h1-4,7,14,16H,5-6H2
• InChIKey: TWNFVDDGFMRJMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-1H-indole-2-carbonyl)azetidin-3-ol
• IUPAC Traditional name: 1-(4-chloro-1H-indole-2-carbonyl)azetidin-3-ol
• Synonyms: 1-[(4-chloro-1H-indol-2-yl)carbonyl]azetidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.990288
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.092186
• LogD (pH = 7.4): 1.0921763
• Log P: 1.0921861
• Molar Refractivity: 64.6921 cm^3
• Polarizability: 25.670332 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: -0.64
• LOG S: -1.79
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 1