Molecule

ID:16513

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)9-6-4-5-7-10(9)15-8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)
InChIKey
JGLOJHIYXGMZEW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccccc1C(C)(C)C
Isomeric Smiles
c1(c(OCC(=O)O)cccc1)C(C)(C)C
Calculated Properties
JChem
Acid pKa
4.1182637
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4422897
LogD (pH = 7.4)
-0.24875525
Log P
2.8386142
Molar Refractivity
57.2717
Polarizability
22.487715
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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