Molecule

ID:25720

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₃
Molecular Mass
208.25364
Exact Mass
208.10994437
Charge
0
InChI
InChI=1S/C12H16O3/c1-8-5-9(2)7-10(6-8)15-12(3,4)11(13)14/h5-7H,1-4H3,(H,13,14)
InChIKey
SXWGTMNDGSAUON-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Oc1cc(C)cc(c1)C)(C)C
Isomeric Smiles
C(C(=O)O)(Oc1cc(cc(c1)C)C)(C)C
Calculated Properties
JChem
Acid pKa
4.0801353
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8892173
LogD (pH = 7.4)
0.21061102
Log P
3.3219306
Molar Refractivity
57.8954
Polarizability
22.41291
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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