Molecule

ID:118129

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈O₄
Molecular Mass
204.17882
Exact Mass
204.04225874
Charge
0
InChI
InChI=1S/C11H8O4/c1-6-9(10(12)13)7-4-2-3-5-8(7)11(14)15-6/h2-5H,1H3,(H,12,13)
InChIKey
QSZOBUZRHRZWBB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(C)oc(=O)c2c1cccc2
Isomeric Smiles
c1(c(oc(=O)c2c1cccc2)C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.6885946
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.9894681
LogD (pH = 7.4)
-1.7552602
Log P
1.7465502
Molar Refractivity
53.3043
Polarizability
19.919355
Polar Surface Area
63.6
Rotatable Bonds
1
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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