Molecule

ID:87606

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₂
Molecular Mass
138.12404
Exact Mass
138.04292744
Charge
0
InChI
InChI=1S/C6H6N2O2/c1-5-2-6(8(9)10)4-7-3-5/h2-4H,1H3
InChIKey
OQWXZZCTJZOSGH-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(C)cnc1
Isomeric Smiles
n1cc(cc(c1)[N+](=O)[O-])C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.2089747
LogD (pH = 7.4)
1.2089789
Log P
1.208979
Molar Refractivity
35.2628
Polarizability
13.107047
Polar Surface Area
56.03
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