Molecule

ID:118116

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂O₃
Molecular Mass
204.22188
Exact Mass
204.07864424
Charge
0
InChI
InChI=1S/C12H12O3/c1-3-8-4-5-10-9(6-8)7(2)11(15-10)12(13)14/h4-6H,3H2,1-2H3,(H,13,14)
InChIKey
CAJNDZAPCHHTQK-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc2c(c1)c(C)c(o2)C(=O)O
Isomeric Smiles
c1(c(c2c(o1)ccc(c2)CC)C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.9398992
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.6643381
LogD (pH = 7.4)
-0.29994094
Log P
3.1813648
Molar Refractivity
56.7162
Polarizability
22.405914
Polar Surface Area
50.44
Rotatable Bonds
2
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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