Molecule

ID:54935

General Information
Structure
MolImage
Molecular Formula
C₅H₂BrClN₄
Molecular Mass
233.45318
Exact Mass
231.91513576
Charge
0
InChI
InChI=1S/C5H2BrClN4/c6-3-2-4(7)8-1-9-5(2)11-10-3/h1H,(H,8,9,10,11)
InChIKey
MDFHFCAMBZNSLV-UHFFFAOYSA-N
Canonic Smiles
Clc1ncnc2c1c(Br)n[nH]2
Isomeric Smiles
c1nc2c(c(n1)Cl)c(n[nH]2)Br
Calculated Properties
JChem
Acid pKa
8.480481
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.347078
LogD (pH = 7.4)
1.3137994
Log P
1.347581
Molar Refractivity
47.3316
Polarizability
17.28142
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
No Data Available
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Molecule Details
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References
Bioactivity
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