2-chloro-4-{1H-pyrrolo[2,3-b]pyridin-4-yl}phenol

• ChemBase ID: 818982
• Molecular Formular: C13H9ClN2O
• Molecular Mass: 244.67636
• Monoisotopic Mass: 244.0403406
• SMILES: c12c(c3cc(c(cc3)O)Cl)ccnc1[nH]cc2
• Canonical SMILES: Oc1ccc(cc1Cl)c1ccnc2c1cc[nH]2
• InChI: InChI=1S/C13H9ClN2O/c14-11-7-8(1-2-12(11)17)9-3-5-15-13-10(9)4-6-16-13/h1-7,17H,(H,15,16)
• InChIKey: VHBNSLCRWBOXEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-{1H-pyrrolo[2,3-b]pyridin-4-yl}phenol
• IUPAC Traditional name: 2-chloro-4-{1H-pyrrolo[2,3-b]pyridin-4-yl}phenol
• Synonyms: 2-chloro-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.779859
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.119941
• LogD (pH = 7.4): 3.0186222
• Log P: 3.1695023
• Molar Refractivity: 66.8621 cm^3
• Polarizability: 27.420668 Å^3
• Polar Surface Area: 48.91 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: 3.44
• LOG S: -3.34
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1