Molecule

ID:63207

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrN₃
Molecular Mass
198.02006
Exact Mass
196.95885914
Charge
0
InChI
InChI=1S/C6H4BrN3/c7-5-4-2-1-3-8-6(4)10-9-5/h1-3H,(H,8,9,10)
InChIKey
ZGHQNXGPKYUHJW-UHFFFAOYSA-N
Canonic Smiles
Brc1n[nH]c2c1cccn2
Isomeric Smiles
c1(n[nH]c2ncccc12)Br
Calculated Properties
JChem
Acid pKa
10.3096695
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4203587
LogD (pH = 7.4)
1.4198506
Log P
1.420372
Molar Refractivity
42.3338
Polarizability
15.999754
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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