Molecule

ID:86050

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₃
Molecular Mass
168.15002
Exact Mass
168.05349213
Charge
0
InChI
InChI=1S/C7H8N2O3/c1-5-3-4-8-7(12-2)6(5)9(10)11/h3-4H,1-2H3
InChIKey
BGHDKUHZYJCOQG-UHFFFAOYSA-N
Canonic Smiles
COc1nccc(c1[N+](=O)[O-])C
Isomeric Smiles
n1c(c(c(cc1)C)[N+](=O)[O-])OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.6457646
LogD (pH = 7.4)
1.6457652
Log P
1.6457652
Molar Refractivity
42.0395
Polarizability
15.669377
Polar Surface Area
65.26
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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