Molecule

ID:76932

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₃
Molecular Mass
208.25364
Exact Mass
208.10994437
Charge
0
InChI
InChI=1S/C12H16O3/c1-12(2,3)9-6-5-8(11(13)14)7-10(9)15-4/h5-7H,1-4H3,(H,13,14)
InChIKey
CSJQLIMNCLFPLZ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1C(C)(C)C)C(=O)O
Isomeric Smiles
O=C(c1ccc(c(c1)OC)C(C)(C)C)O
Calculated Properties
JChem
Acid pKa
4.0153885
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5235004
LogD (pH = 7.4)
-0.13196334
Log P
3.0182137
Molar Refractivity
58.4433
Polarizability
22.459127
Polar Surface Area
46.53
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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