1-hydroxyisoquinolin-5-yl benzoate

• ChemBase ID: 121852
• Molecular Formular: C16H11NO3
• Molecular Mass: 265.26344
• Monoisotopic Mass: 265.07389322
• SMILES: C(=O)(Oc1c2c(c(ncc2)O)ccc1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Oc1cccc2c1ccnc2O
• InChI: InChI=1S/C16H11NO3/c18-15-13-7-4-8-14(12(13)9-10-17-15)20-16(19)11-5-2-1-3-6-11/h1-10H,(H,17,18)
• InChIKey: FFWUPFYTTMMSTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxyisoquinolin-5-yl benzoate
• IUPAC Traditional name: 1-hydroxyisoquinolin-5-yl benzoate
• Synonyms: 1-hydroxyisoquinolin-5-yl benzoate

Database IDs

• PubChem SID: 162216205
• PubChem CID: 659976

CALCULATED PROPERTIES

• Acid pKa: 11.820744
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6972716
• LogD (pH = 7.4): 3.69736
• Log P: 3.6973777
• Molar Refractivity: 74.4486 cm^3
• Polarizability: 29.708025 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true