Molecule

ID:68362

General Information
Structure
MolImage
Molecular Formula
C₅H₃BrN₄
Molecular Mass
199.00812
Exact Mass
197.95410812
Charge
0
InChI
InChI=1S/C5H3BrN4/c6-4-3-1-7-2-8-5(3)10-9-4/h1-2H,(H,7,8,9,10)
InChIKey
OHDYDXVLQKCZRK-UHFFFAOYSA-N
Canonic Smiles
Brc1n[nH]c2c1cncn2
Isomeric Smiles
c1nc2c(cn1)c(n[nH]2)Br
Calculated Properties
JChem
Acid pKa
9.159706
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.61920637
LogD (pH = 7.4)
0.69879943
Log P
0.71453404
Molar Refractivity
41.155
Polarizability
15.214091
Polar Surface Area
54.46
Rotatable Bonds
0
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
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Molecule Details
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References
Bioactivity
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