9-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic acid

• ChemBase ID: 119839
• Molecular Formular: C11H12O5
• Molecular Mass: 224.20998
• Monoisotopic Mass: 224.06847348
• SMILES: c12c(cc(C(=O)O)cc1OC)OCCCO2
• Canonical SMILES: COc1cc(cc2c1OCCCO2)C(=O)O
• InChI: InChI=1S/C11H12O5/c1-14-8-5-7(11(12)13)6-9-10(8)16-4-2-3-15-9/h5-6H,2-4H2,1H3,(H,12,13)
• InChIKey: ZAZLFNRQAZQDSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic acid
• IUPAC Traditional name: 9-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic acid
• Synonyms: 9-methoxy-3,4-dihydro-2H-benzo[b][1,4]dioxepine-7-carboxylic acid

Database IDs

• PubChem SID: 162107938
• PubChem CID: 42481028

CALCULATED PROPERTIES

• Acid pKa: 3.9137702
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.54617566
• LogD (pH = 7.4): -2.160173
• Log P: 1.0462497
• Molar Refractivity: 55.6002 cm^3
• Polarizability: 21.413952 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true