Molecule

ID:109861

General Information
Structure
MolImage
Molecular Formula
C₈H₈O₄
Molecular Mass
168.14672
Exact Mass
168.04225874
Charge
0
InChI
InChI=1S/C8H8O4/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,9-10H,1H3
InChIKey
IIFCLXHRIYTHPV-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1O)O
Isomeric Smiles
COC(=O)c1ccc(O)cc1O
Calculated Properties
JChem
Acid pKa
8.57897
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.0192327
LogD (pH = 7.4)
1.9919236
Log P
2.019592
Molar Refractivity
42.0451
Polarizability
16.022848
Polar Surface Area
66.76
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation