isoquinoline-1,4-diol

• ChemBase ID: 180351
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: c1(ncc(c2ccccc12)O)O
• Canonical SMILES: Oc1ncc(c2c1cccc2)O
• InChI: InChI=1S/C9H7NO2/c11-8-5-10-9(12)7-4-2-1-3-6(7)8/h1-5,11H,(H,10,12)
• InChIKey: KOJRWXLHYKLCFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinoline-1,4-diol
• IUPAC Traditional name: isoquinoline-1,4-diol
• Synonyms: 1,4-Dihydroxyisoquinoline

Database IDs

• CAS Number: 30081-72-2
• PubChem SID: 164236261
• PubChem CID: 231920

CALCULATED PROPERTIES

• Acid pKa: 9.168279
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.731522
• LogD (pH = 7.4): 1.725151
• Log P: 1.732377
• Molar Refractivity: 44.6266 cm^3
• Polarizability: 18.156755 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true