Molecule

ID:67655

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₂
Molecular Mass
138.12404
Exact Mass
138.04292744
Charge
0
InChI
InChI=1S/C6H6N2O2/c1-4-2-8-5(3-7-4)6(9)10/h2-3H,1H3,(H,9,10)
InChIKey
RBYJWCRKFLGNDB-UHFFFAOYSA-N
Canonic Smiles
Cc1cnc(cn1)C(=O)O
Isomeric Smiles
c1(cnc(cn1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5640564
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.2189262
LogD (pH = 7.4)
-3.6430905
Log P
-0.28729564
Molar Refractivity
33.2199
Polarizability
12.716916
Polar Surface Area
63.08
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