Molecule

ID:86741

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₃
Molecular Mass
168.15002
Exact Mass
168.05349213
Charge
0
InChI
InChI=1S/C7H8N2O3/c1-5-6(4-10)8-3-2-7(5)9(11)12/h2-3,10H,4H2,1H3
InChIKey
YFYLOUJBRSOJSQ-UHFFFAOYSA-N
Canonic Smiles
OCc1nccc(c1C)[N+](=O)[O-]
Isomeric Smiles
n1c(c(c(cc1)[N+](=O)[O-])C)CO
Calculated Properties
JChem
Acid pKa
13.951434
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.5230252
LogD (pH = 7.4)
0.5231
Log P
0.5231011
Molar Refractivity
42.5607
Polarizability
15.607738
Polar Surface Area
78.94
Rotatable Bonds
2
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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