8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene-6,10-dicarboxylic acid

• ChemBase ID: 3338
• Molecular Formular: C14H8O5
• Molecular Mass: 256.21032
• Monoisotopic Mass: 256.03717336
• SMILES: c1c(c2c(cc1)c1c(o2)c(ccc1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1cccc2c1oc1c2cccc1C(=O)O
• InChI: InChI=1S/C14H8O5/c15-13(16)9-5-1-3-7-8-4-2-6-10(14(17)18)12(8)19-11(7)9/h1-6H,(H,15,16)(H,17,18)
• InChIKey: HBBGSNOHAGNQRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene-6,10-dicarboxylic acid
• IUPAC Traditional name: 8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene-6,10-dicarboxylic acid
• Synonyms: Dibenzofuran-4,6-Dicarboxylic Acid

Database IDs

• PubChem SID: 46504699; 160966779
• PubChem CID: 3022

CALCULATED PROPERTIES

ALOGPS 2.1

• Solubility (Water): 7.27e-02 g/l
• Log P: 2.38
• LOG S: -3.55

JChem

• Acid pKa: 2.86876
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0924127
• LogD (pH = 7.4): -4.417941
• Log P: 2.466413
• Molar Refractivity: 65.7392 cm^3
• Polarizability: 26.883547 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

DrugBank - DB03682

Drug information: experimental