Molecule

ID:26944

General Information
Structure
MolImage
Molecular Formula
C₈H₆Cl₂N₂O₃
Molecular Mass
249.05084
Exact Mass
247.97554742
Charge
0
InChI
InChI=1S/C8H6Cl2N2O3/c9-4-8(13)11-5-1-2-6(10)7(3-5)12(14)15/h1-3H,4H2,(H,11,13)
InChIKey
ZIPYLYIONLWUPU-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ccc(c(c1)[N+](=O)[O-])Cl
Isomeric Smiles
[N+](=O)(c1cc(NC(=O)CCl)ccc1Cl)[O-]
Calculated Properties
JChem
Acid pKa
12.953377
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2923288
LogD (pH = 7.4)
2.292327
Log P
2.2923288
Molar Refractivity
56.7995
Polarizability
21.040615
Polar Surface Area
72.24
Rotatable Bonds
3
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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