Molecule

ID:4182

General Information
Structure
Molecular Formula
C₈H₈O
Molecular Mass
120.14852
Exact Mass
120.05751488
Charge
0
InChI
InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3
InChIKey
KWOLFJPFCHCOCG-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1ccccc1
Isomeric Smiles
CC(=O)c1ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
1.53
LogD (pH = 5.5)
1.53
Log P
1.53
Rotatable Bonds
1
H Donor
0
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
16.10
Polar Surface Area
17.07
Polarizability
13.05
Molar Refractivity
36.46
LOG S
-1.71
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