Molecule

ID:67225

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrN₃
Molecular Mass
198.02006
Exact Mass
196.95885914
Charge
0
InChI
InChI=1S/C6H4BrN3/c7-5-2-8-3-6-4(5)1-9-10-6/h1-3H,(H,9,10)
InChIKey
KFGSMEJCZZYNNG-UHFFFAOYSA-N
Canonic Smiles
Brc1cncc2c1cn[nH]2
Isomeric Smiles
c1c2c(c(cn1)Br)cn[nH]2
Calculated Properties
JChem
Acid pKa
9.15465
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.84727323
LogD (pH = 7.4)
0.8400001
Log P
0.8473879
Molar Refractivity
41.539
Polarizability
16.554728
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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