Molecule

ID:59831

General Information
Structure
MolImage
Molecular Formula
C₈H₈O₄
Molecular Mass
168.14672
Exact Mass
168.04225874
Charge
0
InChI
InChI=1S/C8H8O4/c1-4(9)8-6(11)2-5(10)3-7(8)12/h2-3,10-12H,1H3
InChIKey
XLEYFDVVXLMULC-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1c(O)cc(cc1O)O
Isomeric Smiles
c1(c(cc(cc1O)O)O)C(=O)C
Calculated Properties
JChem
LogD (pH = 7.4)
1.82
LogD (pH = 5.5)
1.92
Log P
1.92
Rotatable Bonds
1
H Donor
3
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
7.98
Polar Surface Area
77.76
Polarizability
15.71
Molar Refractivity
42.40
LOG S
-0.55
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation