Molecule

ID:40070

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₃
Molecular Mass
206.23776
Exact Mass
206.09429431
Charge
0
InChI
InChI=1S/C12H14O3/c1-12(2,3)10-4-8(6-13)11(15)9(5-10)7-14/h4-7,15H,1-3H3
InChIKey
WQNTWZJPCLUXQC-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(cc(c1O)C=O)C(C)(C)C
Isomeric Smiles
c1(c(c(cc(c1)C(C)(C)C)C=O)O)C=O
Calculated Properties
JChem
Acid pKa
7.592593
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.936276
LogD (pH = 7.4)
3.7267573
Log P
3.9397414
Molar Refractivity
59.8728
Polarizability
22.013
Polar Surface Area
54.37
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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