Molecule

ID:22272

General Information
Structure
MolImage
Molecular Formula
C₅H₂BrClN₂O₂
Molecular Mass
237.43858
Exact Mass
235.89881699
Charge
0
InChI
InChI=1S/C5H2BrClN2O2/c6-4-1-3(9(10)11)2-8-5(4)7/h1-2H
InChIKey
PTTQIUHVDDBART-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cnc(c(c1)Br)Cl
Isomeric Smiles
c1(cnc(c(c1)Br)Cl)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.288532
LogD (pH = 7.4)
2.288532
Log P
2.288532
Molar Refractivity
43.7105
Polarizability
16.511642
Polar Surface Area
56.03
Rotatable Bonds
1
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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