Molecule

ID:63581

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrN₃
Molecular Mass
198.02006
Exact Mass
196.95885914
Charge
0
InChI
InChI=1S/C6H4BrN3/c7-5-3-9-4-1-2-8-6(4)10-5/h1-3H,(H,8,10)
InChIKey
JOCWQJGZBIFQLM-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc2c(n1)[nH]cc2
Isomeric Smiles
c12nc(Br)cnc1cc[nH]2
Calculated Properties
JChem
Acid pKa
13.851489
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3627002
LogD (pH = 7.4)
1.3642303
Log P
1.36425
Molar Refractivity
40.8763
Polarizability
16.002796
Polar Surface Area
41.57
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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