Molecule

ID:66577

General Information
Structure
Molecular Formula
C₆H₄BrClN₂O₂
Molecular Mass
251.46516
Exact Mass
249.91446706
Charge
0
InChI
InChI=1S/C6H4BrClN2O2/c7-4-1-3(8)2-5(6(4)9)10(11)12/h1-2H,9H2
InChIKey
NPCIWMOFULRTDX-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Br)c(c(c1)[N+](=O)[O-])N
Isomeric Smiles
Nc1c(cc(cc1[N+](=O)[O-])Cl)Br
Calculated Properties
JChem
LogD (pH = 7.4)
3.1071012
Log P
3.1071014
Molar Refractivity
49.5065
Polarizability
18.37238
Polar Surface Area
69.16
Rotatable Bonds
1
Lipinski's Rule of Five
true
Acid pKa
13.743524
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1071014
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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