Molecule
ID:80842
General Information
Molecular Formula
C₁₄H₁₆O₃
Molecular Mass
232.27504
Exact Mass
232.10994437
Charge
0
InChI
InChI=1S/C14H16O3/c1-7-5-8(2)11(13(16)17)9-6-14(3,4)12(15)10(7)9/h5H,6H2,1-4H3,(H,16,17)
InChIKey
STZOOTNYAOKYQA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(C)cc(c2c1CC(C2=O)(C)C)C
Isomeric Smiles
O=C1c2c(c(c(cc2C)C)C(=O)O)CC1(C)C
Calculated Properties
JChem
Acid pKa
3.83455
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9511489
LogD (pH = 7.4)
0.3738079
Log P
3.6199822
Molar Refractivity
66.1398
Polarizability
24.7151
Polar Surface Area
54.37
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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