Molecule

ID:61348

General Information
Structure
Molecular Formula
C₉H₈O₃
Molecular Mass
164.15802
Exact Mass
164.04734412
Charge
0
InChI
InChI=1S/C9H8O3/c1-5-2-6(10)3-8-9(5)7(11)4-12-8/h2-3,10H,4H2,1H3
InChIKey
JANZWCJQQFVOPT-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(C)c2c(c1)OCC2=O
Isomeric Smiles
c12c(c(cc(c2)O)C)C(=O)CO1
Calculated Properties
JChem
Acid pKa
7.7489133
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2819792
LogD (pH = 7.4)
1.1214324
Log P
1.2844071
Molar Refractivity
43.387
Polarizability
16.40365
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
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Molecule Details
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References
Bioactivity
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