Molecule

ID:43332

General Information
Structure
MolImage
Molecular Formula
C₄H₄BrN₃
Molecular Mass
173.99866
Exact Mass
172.95885914
Charge
0
InChI
InChI=1S/C4H4BrN3/c5-3-1-2-7-4(6)8-3/h1-2H,(H2,6,7,8)
InChIKey
MINURGGJJKMQQQ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccnc(n1)N
Isomeric Smiles
n1c(nccc1Br)N
Calculated Properties
JChem
Acid pKa
16.187082
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8726555
LogD (pH = 7.4)
0.8738549
Log P
0.87387013
Molar Refractivity
35.8337
Polarizability
12.737804
Polar Surface Area
51.8
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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