2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid

• ChemBase ID: 5412
• Molecular Formular: C20H12O5
• Molecular Mass: 332.30628
• Monoisotopic Mass: 332.06847348
• SMILES: c1(O)cc2oc3cc(=O)ccc3c(c2cc1)c1ccccc1C(=O)O
• Canonical SMILES: Oc1ccc2c(c1)oc1c(c2c2ccccc2C(=O)O)ccc(=O)c1
• InChI: InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,21H,(H,23,24)
• InChIKey: YKGGGCXBWXHKIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid
• IUPAC Traditional name: 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• Synonyms: 2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid; 2-(6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)-BENZOIC ACID

Database IDs

• PubChem SID: 162103352
• PubChem CID: 3383

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.697711
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0854965
• LogD (pH = 7.4): -1.301692
• Log P: 2.6491864
• Molar Refractivity: 103.4126 cm^3
• Polarizability: 34.375786 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.41
• LOG S: -4.71
• Solubility (Water): 6.46e-03 g/l

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds

DETAILS

DrugBank - DB07777

Drug information: experimental