3-(3,6-dihydroxy-9H-xanthen-9-yl)propanoic acid

• ChemBase ID: 1420
• Molecular Formular: C16H14O5
• Molecular Mass: 286.27936
• Monoisotopic Mass: 286.08412355
• SMILES: c1cc(O)cc2Oc3cc(O)ccc3C(c12)CCC(=O)O
• Canonical SMILES: OC(=O)CCC1c2ccc(cc2Oc2c1ccc(c2)O)O
• InChI: InChI=1S/C16H14O5/c17-9-1-3-12-11(5-6-16(19)20)13-4-2-10(18)8-15(13)21-14(12)7-9/h1-4,7-8,11,17-18H,5-6H2,(H,19,20)
• InChIKey: PFQGLFBMMPZYEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,6-dihydroxy-9H-xanthen-9-yl)propanoic acid
• IUPAC Traditional name: HXP
• Brand Name: HXP
• Synonyms: 3,6-Dihydroxy-Xanthene-9-Propionic Acid

Database IDs

• PubChem SID: 46507003; 160964880
• PubChem CID: 449159

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6032736
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.9484305
• LogD (pH = 7.4): -0.51972574
• Log P: 2.8408651
• Molar Refractivity: 75.3558 cm^3
• Polarizability: 29.034504 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.58
• LOG S: -3.69
• Solubility (Water): 5.89e-02 g/l

DETAILS

DrugBank - DB01644

Drug information: experimental