Molecule

ID:64553

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₂
Molecular Mass
138.12404
Exact Mass
138.04292744
Charge
0
InChI
InChI=1S/C6H6N2O2/c1-5-3-2-4-7-6(5)8(9)10/h2-4H,1H3
InChIKey
NNHSGPKSSZLCGT-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ncccc1C
Isomeric Smiles
c1cnc(c(c1)C)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.8034365
LogD (pH = 7.4)
1.8034365
Log P
1.8034365
Molar Refractivity
35.5763
Polarizability
13.116963
Polar Surface Area
56.03
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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