Molecule

ID:92965

General Information
Structure
MolImage
Molecular Formula
C₉H₈O₃
Molecular Mass
164.15802
Exact Mass
164.04734412
Charge
0
InChI
InChI=1S/C9H8O3/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5-6H,3-4H2
InChIKey
CWKXDPPQCVWXAG-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc2c(c1)OCCO2
Isomeric Smiles
O1c2c(ccc(c2)C=O)OCC1
Calculated Properties
JChem
LogD (pH = 7.4)
1.20
LogD (pH = 5.5)
1.20
Log P
1.20
Rotatable Bonds
1
H Donor
0
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
-4.63
Polar Surface Area
35.53
Polarizability
16.17
Molar Refractivity
43.60
LOG S
-1.87
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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