2-hydroxy-9H-xanthen-9-one

• ChemBase ID: 85271
• Molecular Formular: C13H8O3
• Molecular Mass: 212.20082
• Monoisotopic Mass: 212.04734412
• SMILES: o1c2ccccc2c(=O)c2c1ccc(c2)O
• Canonical SMILES: Oc1ccc2c(c1)c(=O)c1c(o2)cccc1
• InChI: InChI=1S/C13H8O3/c14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12/h1-7,14H
• InChIKey: WSACHQJPCNOREV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-9H-xanthen-9-one
• IUPAC Traditional name: 2-hydroxyxanthen-9-one
• Synonyms: 2-hydroxy-9H-9-xanthenone

Database IDs

• MDL Number: MFCD01313127
• PubChem SID: 162072387
• PubChem CID: 74708

CALCULATED PROPERTIES

• Acid pKa: 9.111798
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6559694
• LogD (pH = 7.4): 2.6477747
• Log P: 2.656075
• Molar Refractivity: 58.7972 cm^3
• Polarizability: 22.582348 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true