Molecule

ID:113503

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂O₃
Molecular Mass
204.22188
Exact Mass
204.07864424
Charge
0
InChI
InChI=1S/C12H12O3/c1-7-3-8(2)12-9(5-11(13)14)6-15-10(12)4-7/h3-4,6H,5H2,1-2H3,(H,13,14)
InChIKey
AQIAZHNIQWVFEH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1coc2c1c(C)cc(c2)C
Isomeric Smiles
c1(c2c(oc1)cc(cc2C)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.837652
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0496984
LogD (pH = 7.4)
0.27791128
Log P
2.7969604
Molar Refractivity
56.2891
Polarizability
22.416906
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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