Molecule

ID:89165

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrN₃
Molecular Mass
198.02006
Exact Mass
196.95885914
Charge
0
InChI
InChI=1S/C6H4BrN3/c7-6-1-4-5(2-8-6)10-3-9-4/h1-3H,(H,9,10)
InChIKey
PIOVHWCIWRDULB-UHFFFAOYSA-N
Canonic Smiles
Brc1ncc2c(c1)[nH]cn2
Isomeric Smiles
n1c(cc2c(c1)nc[nH]2)Br
Calculated Properties
JChem
Acid pKa
10.697918
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.85613275
LogD (pH = 7.4)
1.0133381
Log P
1.0161062
Molar Refractivity
41.2766
Polarizability
16.604807
Polar Surface Area
41.57
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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