Molecule

ID:74371

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₃
Molecular Mass
168.15002
Exact Mass
168.05349213
Charge
0
InChI
InChI=1S/C7H8N2O3/c1-12-7-3-2-5(8)4-6(7)9(10)11/h2-4H,8H2,1H3
InChIKey
RUFOHZDEBFYQSV-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1[N+](=O)[O-])N
Isomeric Smiles
[N+](=O)(c1c(ccc(c1)N)OC)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.92605346
LogD (pH = 7.4)
0.9266255
Log P
0.92663276
Molar Refractivity
43.5421
Polarizability
15.9168825
Polar Surface Area
78.39
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
No Data Available
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Molecule Details
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References
Bioactivity
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