Molecule

ID:67847

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrN₃
Molecular Mass
198.02006
Exact Mass
196.95885914
Charge
0
InChI
InChI=1S/C6H4BrN3/c7-4-1-8-2-5-6(4)10-3-9-5/h1-3H,(H,9,10)
InChIKey
UOGAFIAGSJONEX-UHFFFAOYSA-N
Canonic Smiles
Brc1cncc2c1[nH]cn2
Isomeric Smiles
c1c2c(c(cn1)Br)[nH]cn2
Calculated Properties
JChem
Acid pKa
10.201011
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.8097946
LogD (pH = 7.4)
0.8099581
Log P
0.8105842
Molar Refractivity
40.4344
Polarizability
16.563013
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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