Molecule

ID:119058

General Information
Structure
MolImage
Molecular Formula
C₈H₈O₄
Molecular Mass
168.14672
Exact Mass
168.04225874
Charge
0
InChI
InChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,11H,1-2H3
InChIKey
JEQRBTDTEKWZBW-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(=O)c(c(o1)O)C(=O)C
Isomeric Smiles
c1(c(oc(cc1=O)C)O)C(=O)C
Calculated Properties
JChem
Acid pKa
7.3514056
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.84003216
LogD (pH = 7.4)
0.5202394
Log P
0.8461024
Molar Refractivity
52.6585
Polarizability
15.793163
Polar Surface Area
63.6
Rotatable Bonds
1
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
References
Bioactivity
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