Molecule
ID:18790
General Information
Molecular Formula
C₆H₄BrN₃
Molecular Mass
198.02006
Exact Mass
196.95885914
Charge
0
InChI
InChI=1S/C6H4BrN3/c7-5-4-1-2-8-6(4)10-3-9-5/h1-3H,(H,8,9,10)
InChIKey
ZFGUUMUJFWDZAB-UHFFFAOYSA-N
Canonic Smiles
Brc1ncnc2c1cc[nH]2
Isomeric Smiles
c1nc2c(c(n1)Br)cc[nH]2
Calculated Properties
JChem
Acid pKa
13.516025
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4529115
LogD (pH = 7.4)
1.4897429
Log P
1.4902341
Molar Refractivity
42.2264
Polarizability
16.00039
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
No Data Available
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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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