1-hydroxy-1H-pyrrolo[3,2-c]pyridin-5-ium-5-olate

• ChemBase ID: 183040
• Molecular Formular: C7H6N2O2
• Molecular Mass: 150.13474
• Monoisotopic Mass: 150.04292744
• SMILES: [n+]1(cc2c(n(cc2)O)cc1)[O-]
• Canonical SMILES: [O-][n+]1ccc2c(c1)ccn2O
• InChI: InChI=1S/C7H6N2O2/c10-8-3-2-7-6(5-8)1-4-9(7)11/h1-5,11H
• InChIKey: WEQVLELOLICAHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-1H-pyrrolo[3,2-c]pyridin-5-ium-5-olate
• IUPAC Traditional name: 1-hydroxypyrrolo[3,2-c]pyridin-5-ium-5-olate

Database IDs

• PubChem SID: 164238950
• PubChem CID: 5420845

CALCULATED PROPERTIES

• Acid pKa: 11.199924
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0781972
• LogD (pH = 7.4): -1.078196
• Log P: -1.0781265
• Molar Refractivity: 41.8524 cm^3
• Polarizability: 15.714252 Å^3
• Polar Surface Area: 50.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds