Molecule

ID:66696

General Information
Structure
MolImage
Molecular Formula
C₃H₂BrN₃O₂
Molecular Mass
191.97088
Exact Mass
190.93303832
Charge
0
InChI
InChI=1S/C3H2BrN3O2/c4-3-5-1-2(6-3)7(8)9/h1H,(H,5,6)
InChIKey
UWRJWMLKEHRGOH-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c[nH]c(n1)Br
Isomeric Smiles
c1(nc(c[nH]1)[N+](=O)[O-])Br
Calculated Properties
JChem
Acid pKa
5.237742
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.5842843
LogD (pH = 7.4)
0.057128374
Log P
0.9481181
Molar Refractivity
32.2114
Polarizability
12.454574
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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