Molecule

ID:89209

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O₃
Molecular Mass
180.16072
Exact Mass
180.05349213
Charge
0
InChI
InChI=1S/C8H8N2O3/c1-6(11)9-7-3-2-4-8(5-7)10(12)13/h2-5H,1H3,(H,9,11)
InChIKey
KFTYNYHJHKCRKU-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
N(c1cc(ccc1)[N+](=O)[O-])C(=O)C
Calculated Properties
JChem
Acid pKa
13.430677
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1509404
LogD (pH = 7.4)
1.15094
Log P
1.1509404
Molar Refractivity
47.2415
Polarizability
17.131987
Polar Surface Area
72.24
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
References
Bioactivity
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