Molecule

ID:89236

General Information
Structure
Molecular Formula
C₉H₆O₂
Molecular Mass
146.14274
Exact Mass
146.03677943
Charge
0
InChI
InChI=1S/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2
InChIKey
UHKAJLSKXBADFT-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(=O)c2c1cccc2
Isomeric Smiles
O=C1CC(=O)c2ccccc12
Calculated Properties
JChem
LogD (pH = 7.4)
0.81
LogD (pH = 5.5)
1.20
Log P
1.20
Rotatable Bonds
0
H Donor
0
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
7.23
Polar Surface Area
34.14
Polarizability
14.33
Molar Refractivity
40.56
LOG S
-2.27
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