naphthalene-1,2,4,5,7-pentol

• ChemBase ID: 4569
• Molecular Formular: C10H8O5
• Molecular Mass: 208.16752
• Monoisotopic Mass: 208.03717336
• SMILES: Oc1c2cc(O)cc(O)c2c(O)cc1O
• Canonical SMILES: Oc1cc(O)c2c(c1)c(O)c(cc2O)O
• InChI: InChI=1S/C10H8O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-15H
• InChIKey: IISYZEMBGRNYTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalene-1,2,4,5,7-pentol
• IUPAC Traditional name: naphthalene-1,2,4,5,7-pentol
• Synonyms: naphthalene-1,2,4,5,7-pentol

Database IDs

• PubChem SID: 99443386; 160968001
• PubChem CID: 448669

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.482958
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): 1.4444475
• LogD (pH = 7.4): 1.4102585
• Log P: 1.444896
• Molar Refractivity: 52.4127 cm^3
• Polarizability: 20.877865 Å^3
• Polar Surface Area: 101.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.66
• LOG S: -2.1
• Solubility (Water): 1.65e+00 g/l

DETAILS

DrugBank - DB06915

Drug information: experimental