Molecule

ID:68608

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₃
Molecular Mass
168.15002
Exact Mass
168.05349213
Charge
0
InChI
InChI=1S/C7H8N2O3/c1-12-6-4-2-3-5(7(6)8)9(10)11/h2-4H,8H2,1H3
InChIKey
NDKWDGCTUOOAPF-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1N)[N+](=O)[O-]
Isomeric Smiles
Nc1c(cccc1[N+](=O)[O-])OC
Calculated Properties
JChem
Acid pKa
14.19289
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5766327
LogD (pH = 7.4)
1.5766327
Log P
1.5766327
Molar Refractivity
44.5463
Polarizability
15.918048
Polar Surface Area
81.07
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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