Molecule

ID:119508

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈O₄
Molecular Mass
204.17882
Exact Mass
204.04225874
Charge
0
InChI
InChI=1S/C11H8O4/c1-6(12)9-4-7-2-3-8(13)5-10(7)15-11(9)14/h2-5,13H,1H3
InChIKey
BRQZHMHHZLRXOO-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(c1)oc(=O)c(c2)C(=O)C
Isomeric Smiles
c1(c(=O)oc2c(c1)ccc(c2)O)C(=O)C
Calculated Properties
JChem
Acid pKa
7.3190017
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3901659
LogD (pH = 7.4)
1.0565691
Log P
1.396663
Molar Refractivity
53.1549
Polarizability
20.092659
Polar Surface Area
63.6
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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