4-[2-(carboxymethyl)-3,5-dihydroxyphenoxy]benzoic acid

• ChemBase ID: 304237
• Molecular Formular: C15H12O7
• Molecular Mass: 304.25158
• Monoisotopic Mass: 304.05830272
• SMILES: c1c(cc(c(c1O)CC(=O)O)Oc1ccc(cc1)C(=O)O)O
• Canonical SMILES: OC(=O)Cc1c(Oc2ccc(cc2)C(=O)O)cc(cc1O)O
• InChI: InChI=1S/C15H12O7/c16-9-5-12(17)11(7-14(18)19)13(6-9)22-10-3-1-8(2-4-10)15(20)21/h1-6,16-17H,7H2,(H,18,19)(H,20,21)
• InChIKey: JPZPNHUGZRUHCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(carboxymethyl)-3,5-dihydroxyphenoxy]benzoic acid
• IUPAC Traditional name: 4-[2-(carboxymethyl)-3,5-dihydroxyphenoxy]benzoic acid
• Synonyms: BBP00360

CALCULATED PROPERTIES

• LogD (pH = 5.5): -1.3501452
• LogD (pH = 7.4): -4.269098
• Log P: 2.1617336
• Molar Refractivity: 74.8244 cm^3
• Polarizability: 28.513952 Å^3
• Polar Surface Area: 124.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.1593492
• H Acceptors: 6
• H Donor: 4

PROPERTIES

Physical Property

• Apperance: Powder