Molecule

ID:134991

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
c1cc(cc(c1)[N+](=O)[O-])N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0841302
LogD (pH = 7.4)
1.0843018
Log P
1.0843041
Molar Refractivity
38.0831
Polarizability
13.385819
Polar Surface Area
71.84
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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