Molecule

ID:59540

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂O₃
Molecular Mass
204.22188
Exact Mass
204.07864424
Charge
0
InChI
InChI=1S/C12H12O3/c1-3-8-6-11(14)15-12-7(2)10(13)5-4-9(8)12/h4-6,13H,3H2,1-2H3
InChIKey
KZHWXVVQAXXHQS-UHFFFAOYSA-N
Canonic Smiles
CCc1cc(=O)oc2c1ccc(c2C)O
Isomeric Smiles
c12c(c(cc(=O)o1)CC)ccc(c2C)O
Calculated Properties
JChem
Acid pKa
8.2367325
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7363882
LogD (pH = 7.4)
2.678503
Log P
2.737179
Molar Refractivity
57.4537
Polarizability
21.751171
Polar Surface Area
46.53
Rotatable Bonds
1
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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