Molecule

ID:64738

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrN₃
Molecular Mass
198.02006
Exact Mass
196.95885914
Charge
0
InChI
InChI=1S/C6H4BrN3/c7-6-4-3-8-2-1-5(4)9-10-6/h1-3H,(H,9,10)
InChIKey
NUCFNMOPTGEHQA-UHFFFAOYSA-N
Canonic Smiles
Brc1n[nH]c2c1cncc2
Isomeric Smiles
n1ccc2[nH]nc(c2c1)Br
Calculated Properties
JChem
Acid pKa
9.144057
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.29739085
LogD (pH = 7.4)
0.99338984
Log P
1.0529099
Molar Refractivity
42.3812
Polarizability
16.603844
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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