Molecule

ID:1925

General Information
Structure
Molecular Formula
C₅H₃BrN₄
Molecular Mass
199.00812
Exact Mass
197.95410812
Charge
0
InChI
InChI=1S/C5H3BrN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)
InChIKey
CTGFGRDVWBZYNB-UHFFFAOYSA-N
Canonic Smiles
Brc1ncnc2c1nc[nH]2
Isomeric Smiles
Brc1ncnc2[nH]cnc12
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.6774797
LogD (pH = 7.4)
0.6761405
Log P
0.6777303
Molar Refractivity
40.0504
Polarizability
15.223715
Polar Surface Area
54.46
Rotatable Bonds
0
Lipinski's Rule of Five
true
Acid pKa
9.790589
ALOGPS 2.1
Log P
0.6
LOG S
-1.36
Solubility (Water)
8.73e+00 g/l
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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