Molecule

ID:69457

General Information
Structure
MolImage
Molecular Formula
C₈H₆O₂
Molecular Mass
134.13204
Exact Mass
134.03677943
Charge
0
InChI
InChI=1S/C8H6O2/c9-5-7-3-1-2-4-8(7)6-10/h1-6H
InChIKey
ZWLUXSQADUDCSB-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccccc1C=O
Isomeric Smiles
c1(c(cccc1)C=O)C=O
Calculated Properties
JChem
LogD (pH = 7.4)
1.40
LogD (pH = 5.5)
1.40
Log P
1.40
Rotatable Bonds
2
H Donor
0
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
-6.89
Polar Surface Area
34.14
Polarizability
13.09
Molar Refractivity
39.23
LOG S
-1.25
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