Molecule

ID:21707

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₃
Molecular Mass
208.25364
Exact Mass
208.10994437
Charge
0
InChI
InChI=1S/C12H16O3/c1-8(2)10-5-4-9(3)6-11(10)15-7-12(13)14/h4-6,8H,7H2,1-3H3,(H,13,14)
InChIKey
MURZAHIYMVFXCF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1cc(C)ccc1C(C)C
Isomeric Smiles
c1(c(ccc(c1)C)C(C)C)OCC(=O)O
Calculated Properties
JChem
Acid pKa
4.1609354
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6962647
LogD (pH = 7.4)
-0.007663879
Log P
3.0519884
Molar Refractivity
57.8378
Polarizability
22.41214
Polar Surface Area
46.53
Rotatable Bonds
4
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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