Molecule

ID:44722

General Information
Structure
Molecular Formula
C₃HBr₂N₃O₂
Molecular Mass
270.86694
Exact Mass
268.84355029
Charge
0
InChI
InChI=1S/C3HBr2N3O2/c4-2-1(8(9)10)3(5)7-6-2/h(H,6,7)
InChIKey
HUEFSFAVCVCTAX-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(Br)n[nH]c1Br
Isomeric Smiles
c1(c(c([nH]n1)Br)[N+](=O)[O-])Br
Calculated Properties
JChem
Acid pKa
8.342382
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6601882
LogD (pH = 7.4)
1.6150494
Log P
1.6607968
Molar Refractivity
41.9357
Polarizability
15.718583
Polar Surface Area
71.82
Rotatable Bonds
1
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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