Molecule

ID:32231

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrClN₂O₃
Molecular Mass
293.50184
Exact Mass
291.92503174
Charge
0
InChI
InChI=1S/C8H6BrClN2O3/c9-4-8(13)11-5-1-2-6(10)7(3-5)12(14)15/h1-3H,4H2,(H,11,13)
InChIKey
HOXBBQUWJNSGPH-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1ccc(c(c1)[N+](=O)[O-])Cl
Isomeric Smiles
[N+](=O)(c1cc(NC(=O)CBr)ccc1Cl)[O-]
Calculated Properties
JChem
Acid pKa
13.132207
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4778242
LogD (pH = 7.4)
2.4778233
Log P
2.4778242
Molar Refractivity
60.7872
Polarizability
22.079319
Polar Surface Area
74.92
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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