Molecule
ID:67031
General Information
Molecular Formula
C₆H₄BrN₃
Molecular Mass
198.02006
Exact Mass
196.95885914
Charge
0
InChI
InChI=1S/C6H4BrN3/c7-5-2-9-6-4(5)1-8-3-10-6/h1-3H,(H,8,9,10)
InChIKey
CMXNUWNEWCACQH-UHFFFAOYSA-N
Canonic Smiles
Brc1c[nH]c2c1cncn2
Isomeric Smiles
c1nc2c(cn1)c(c[nH]2)Br
Calculated Properties
JChem
Acid pKa
12.958964
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.9429359
LogD (pH = 7.4)
1.2779375
Log P
1.2847121
Molar Refractivity
41.3842
Polarizability
15.949837
Polar Surface Area
41.57
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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