Molecule

ID:81333

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂O₄
Molecular Mass
232.23198
Exact Mass
232.07355886
Charge
0
InChI
InChI=1S/C13H12O4/c14-10-3-9(4-11(15)6-10)8-1-2-12-13(5-8)17-7-16-12/h1-2,5,9H,3-4,6-7H2
InChIKey
BNXUYPAIVILSTN-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(=O)CC(C1)c1ccc2c(c1)OCO2
Isomeric Smiles
O1c2cc(ccc2OC1)C1CC(=O)CC(=O)C1
Calculated Properties
JChem
Acid pKa
8.753676
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.8647255
LogD (pH = 7.4)
1.8461581
Log P
1.8649675
Molar Refractivity
59.3511
Polarizability
23.29078
Polar Surface Area
52.6
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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