Molecule

ID:54576

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrN₄
Molecular Mass
225.0454
Exact Mass
223.96975818
Charge
0
InChI
InChI=1S/C7H5BrN4/c8-4-1-5-6(10-2-4)7(9)12-3-11-5/h1-3H,(H2,9,11,12)
InChIKey
DHGMEPSZSWBNLX-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc2c(c1)ncnc2N
Isomeric Smiles
c1(cnc2c(c1)ncnc2N)Br
Calculated Properties
JChem
Acid pKa
17.9692
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0623899
LogD (pH = 7.4)
1.1266388
Log P
1.1275246
Molar Refractivity
48.9083
Polarizability
19.103046
Polar Surface Area
64.69
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
References
Bioactivity
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