Molecule

ID:113209

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂O₄
Molecular Mass
232.23198
Exact Mass
232.07355886
Charge
0
InChI
InChI=1S/C13H12O4/c1-3-16-11-6-4-5-9-7-10(8(2)14)13(15)17-12(9)11/h4-7H,3H2,1-2H3
InChIKey
ZICQMZDINLBQMB-UHFFFAOYSA-N
Canonic Smiles
CCOc1cccc2c1oc(=O)c(c2)C(=O)C
Isomeric Smiles
c1(c(=O)oc2c(c1)cccc2OCC)C(=O)C
Calculated Properties
JChem
Acid pKa
18.374187
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.899365
LogD (pH = 7.4)
1.899365
Log P
1.899365
Molar Refractivity
62.3858
Polarizability
23.830528
Polar Surface Area
52.6
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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