Molecule

ID:66811

General Information
Structure
MolImage
Molecular Formula
C₄H₅BrN₄
Molecular Mass
189.0133
Exact Mass
187.96975818
Charge
0
InChI
InChI=1S/C4H5BrN4/c5-2-1-8-3(6)4(7)9-2/h1H,(H2,6,8)(H2,7,9)
InChIKey
CPYAUFLEMLTQAA-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc(c(n1)N)N
Isomeric Smiles
c1(c(nc(cn1)Br)N)N
Calculated Properties
JChem
Acid pKa
19.392508
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.043213036
LogD (pH = 7.4)
0.04323843
Log P
0.043238755
Molar Refractivity
40.237
Polarizability
13.920172
Polar Surface Area
77.82
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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