Molecule

ID:85846

General Information
Structure
MolImage
Molecular Formula
C₆H₈O₂
Molecular Mass
112.12652
Exact Mass
112.0524295
Charge
0
InChI
InChI=1S/C6H8O2/c1-5(7)6-3-2-4-8-6/h2-5,7H,1H3
InChIKey
UABXUIWIFUZYQK-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccco1)O
Isomeric Smiles
o1c(ccc1)C(O)C
Calculated Properties
JChem
Acid pKa
13.695033
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.68271774
LogD (pH = 7.4)
0.6827175
Log P
0.68271774
Molar Refractivity
29.6836
Polarizability
11.503074
Polar Surface Area
33.37
Rotatable Bonds
1
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