Molecule

ID:86928

General Information
Structure
MolImage
Molecular Formula
C₈H₆Cl₂N₂O₃
Molecular Mass
249.05084
Exact Mass
247.97554742
Charge
0
InChI
InChI=1S/C8H6Cl2N2O3/c1-4(13)11-7-2-5(9)6(10)3-8(7)12(14)15/h2-3H,1H3,(H,11,13)
InChIKey
ZEGRPTYRAGSSBH-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1cc(Cl)c(cc1[N+](=O)[O-])Cl
Isomeric Smiles
[N+](=O)(c1cc(c(cc1NC(=O)C)Cl)Cl)[O-]
Calculated Properties
JChem
Acid pKa
11.568876
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3590293
LogD (pH = 7.4)
2.3590016
Log P
2.3590298
Molar Refractivity
57.8553
Polarizability
21.09124
Polar Surface Area
74.92
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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