Molecule

ID:71685

General Information
Structure
MolImage
Molecular Formula
C₃H₂BrN₃O₂
Molecular Mass
191.97088
Exact Mass
190.93303832
Charge
0
InChI
InChI=1S/C3H2BrN3O2/c4-1-2(8)5-3(9)7-6-1/h(H2,5,7,8,9)
InChIKey
VNTFEWXYAOATFA-UHFFFAOYSA-N
Canonic Smiles
Brc1n[nH]c(=O)[nH]c1=O
Isomeric Smiles
[nH]1c(=O)[nH]nc(c1=O)Br
Calculated Properties
JChem
Acid pKa
6.5193195
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.3179169
LogD (pH = 7.4)
-1.174905
Log P
-0.2787485
Molar Refractivity
31.4179
Polarizability
12.044191
Polar Surface Area
70.56
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
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References
Bioactivity
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