Molecule

ID:69019

General Information
Structure
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Molecular Formula
C₇H₈N₂O₃
Molecular Mass
168.15002
Exact Mass
168.05349213
Charge
0
InChI
InChI=1S/C7H8N2O3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3
InChIKey
QFMJFXFXQAFGBO-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)[N+](=O)[O-])N
Isomeric Smiles
Nc1c(cc(cc1)OC)[N+](=O)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
1.58
LogD (pH = 5.5)
1.58
Log P
1.58
Rotatable Bonds
2
H Donor
1
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
1.66
Polar Surface Area
78.39
Polarizability
15.56
Molar Refractivity
43.54
LOG S
-1.98
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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