Molecule

ID:59153

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂O₃
Molecular Mass
216.23258
Exact Mass
216.07864424
Charge
0
InChI
InChI=1S/C13H12O3/c1-3-11(14)9-4-5-10-8(2)6-13(15)16-12(10)7-9/h4-7H,3H2,1-2H3
InChIKey
GCGMZBBHLTXDMF-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)c1ccc2c(c1)oc(=O)cc2C
Isomeric Smiles
c1c(cc2c(c1)c(cc(=O)o2)C)C(=O)CC
Calculated Properties
JChem
Acid pKa
16.52985
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.3409376
LogD (pH = 7.4)
2.3409376
Log P
2.3409376
Molar Refractivity
60.8603
Polarizability
23.114092
Polar Surface Area
43.37
Rotatable Bonds
2
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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