Molecule

ID:77894

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₂
Molecular Mass
138.12404
Exact Mass
138.04292744
Charge
0
InChI
InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2
InChIKey
XJCVRTZCHMZPBD-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
Nc1cc(ccc1)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0842316
LogD (pH = 7.4)
1.0843031
Log P
1.0843041
Molar Refractivity
37.0789
Polarizability
13.36239
Polar Surface Area
69.16
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