Molecule

ID:59180

General Information
Structure
MolImage
Molecular Formula
C₉H₈O₃
Molecular Mass
164.15802
Exact Mass
164.04734412
Charge
0
InChI
InChI=1S/C9H8O3/c1-11-6-2-3-7-8(10)5-12-9(7)4-6/h2-4H,5H2,1H3
InChIKey
BLLMRPOVMOPQKC-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)OCC2=O
Isomeric Smiles
c1c(cc2c(c1)C(=O)CO2)OC
Calculated Properties
JChem
Acid pKa
8.339866
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.9162532
LogD (pH = 7.4)
0.8697312
Log P
0.91687983
Molar Refractivity
42.8281
Polarizability
16.546019
Polar Surface Area
35.53
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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