Molecule

ID:59764

General Information
Structure
MolImage
Molecular Formula
C₈H₈O₄
Molecular Mass
168.14672
Exact Mass
168.04225874
Charge
0
InChI
InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3
InChIKey
XIROXSOOOAZHLL-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1ccc(c(c1O)O)O
Isomeric Smiles
c1(c(ccc(c1O)O)C(=O)C)O
Calculated Properties
JChem
Acid pKa
7.9788356
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.2687688
LogD (pH = 7.4)
1.1692516
Log P
1.2701974
Molar Refractivity
42.4035
Polarizability
15.950468
Polar Surface Area
77.76
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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