Molecule

ID:59813

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂O₃
Molecular Mass
204.22188
Exact Mass
204.07864424
Charge
0
InChI
InChI=1S/C12H12O3/c1-6-7(2)12(14)15-11-8(3)10(13)5-4-9(6)11/h4-5,13H,1-3H3
InChIKey
GNBLUSRSAGXTJN-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(c1C)oc(=O)c(c2C)C
Isomeric Smiles
c12oc(=O)c(c(c1ccc(c2C)O)C)C
Calculated Properties
JChem
Acid pKa
8.226169
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6873505
LogD (pH = 7.4)
2.6281374
Log P
2.688161
Molar Refractivity
57.2098
Polarizability
21.75105
Polar Surface Area
46.53
Rotatable Bonds
0
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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