Molecule

ID:39766

General Information
Structure
MolImage
Molecular Formula
C₈H₈O₄
Molecular Mass
168.14672
Exact Mass
168.04225874
Charge
0
InChI
InChI=1S/C8H8O4/c1-4-2-6-7(8(10)12-4)5(9)3-11-6/h2,5,9H,3H2,1H3
InChIKey
KLEPYAZHRXGNBY-UHFFFAOYSA-N
Canonic Smiles
Cc1cc2OCC(c2c(=O)o1)O
Isomeric Smiles
c12c(cc(oc1=O)C)OCC2O
Calculated Properties
JChem
Acid pKa
13.417278
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.3350695
LogD (pH = 7.4)
-0.33506992
Log P
-0.3350695
Molar Refractivity
42.3911
Polarizability
15.691654
Polar Surface Area
55.76
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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