Molecule

ID:79643

General Information
Structure
Molecular Formula
C₆H₄BrN₃O₄
Molecular Mass
262.01766
Exact Mass
260.93851762
Charge
0
InChI
InChI=1S/C6H4BrN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2
InChIKey
KWMDHCLJYMVBNS-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(Br)c(c(c1)[N+](=O)[O-])N
Isomeric Smiles
[N+](=O)(c1c(c(cc(c1)[N+](=O)[O-])Br)N)[O-]
Calculated Properties
JChem
Acid pKa
11.956689
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.4430406
LogD (pH = 7.4)
2.4430296
Log P
2.4430408
Molar Refractivity
51.0222
Polarizability
18.532478
Polar Surface Area
112.3
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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