Molecule

ID:109526

General Information
Structure
MolImage
Molecular Formula
C₁₂H₆O₂
Molecular Mass
182.17484
Exact Mass
182.03677943
Charge
0
InChI
InChI=1S/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H
InChIKey
AFPRJLBZLPBTPZ-UHFFFAOYSA-N
Canonic Smiles
O=C1C(=O)c2c3c1cccc3ccc2
Isomeric Smiles
O=C1C(=O)c2cccc3c2c1ccc3
Calculated Properties
JChem
LogD (pH = 7.4)
2.26
LogD (pH = 5.5)
2.26
Log P
2.26
Rotatable Bonds
0
H Donor
0
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
-8.61
Polar Surface Area
34.14
Polarizability
18.13
Molar Refractivity
52.47
LOG S
-4.14
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