2,2-diphenoxyacetic acid

• ChemBase ID: 75084
• Molecular Formular: C14H12O4
• Molecular Mass: 244.24268
• Monoisotopic Mass: 244.07355886
• SMILES: O(c1ccccc1)C(C(=O)O)Oc1ccccc1
• Canonical SMILES: OC(=O)C(Oc1ccccc1)Oc1ccccc1
• InChI: InChI=1S/C14H12O4/c15-13(16)14(17-11-7-3-1-4-8-11)18-12-9-5-2-6-10-12/h1-10,14H,(H,15,16)
• InChIKey: BWRPEDIXOHZKFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-diphenoxyacetic acid
• IUPAC Traditional name: acetic acid, diphenoxy-
• Synonyms: Medifoxamine acid metabolite

Database IDs

• MDL Number: MFCD01672171
• PubChem SID: 162040002
• PubChem CID: 12893

CALCULATED PROPERTIES

• Acid pKa: 3.1026385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9708375
• LogD (pH = 7.4): -0.12143472
• Log P: 3.3389697
• Molar Refractivity: 64.0641 cm^3
• Polarizability: 25.473316 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true