Molecule

ID:64909

General Information
Structure
Molecular Formula
C₆H₄BrN₃O
Molecular Mass
214.01946
Exact Mass
212.95377376
Charge
0
InChI
InChI=1S/C6H4BrN3O/c7-4-1-5-6(11)8-3-9-10(5)2-4/h1-3H,(H,8,9,11)
InChIKey
ISWMRQCCABXILJ-UHFFFAOYSA-N
Canonic Smiles
Brc1cn2c(c1)c(=O)[nH]cn2
Isomeric Smiles
[nH]1cnn2c(c1=O)cc(c2)Br
Calculated Properties
JChem
Acid pKa
9.662416
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.31677967
LogD (pH = 7.4)
0.31471416
Log P
0.31681073
Molar Refractivity
44.3387
Polarizability
15.785207
Polar Surface Area
46.39
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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