Molecule

ID:114686

General Information
Structure
MolImage
Molecular Formula
C₉H₈O₃
Molecular Mass
164.15802
Exact Mass
164.04734412
Charge
0
InChI
InChI=1S/C9H8O3/c1-5-2-6(10)9-7(11)4-12-8(9)3-5/h2-3,10H,4H2,1H3
InChIKey
SKTYUPHFRCASKQ-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(O)c2c(c1)OCC2=O
Isomeric Smiles
c12c(OCC2=O)cc(cc1O)C
Calculated Properties
JChem
Acid pKa
7.8284154
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9323776
LogD (pH = 7.4)
1.7962983
Log P
1.9344071
Molar Refractivity
43.387
Polarizability
16.405144
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
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References
Bioactivity
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