Molecule
ID:27338
General Information
Molecular Formula
C₆H₉BrN₄O
Molecular Mass
233.06586
Exact Mass
231.99597293
Charge
0
InChI
InChI=1S/C6H9BrN4O/c1-3-4(7)5(6(12)9-8)10-11(3)2/h8H2,1-2H3,(H,9,12)
InChIKey
AIYMAGGVVDUYGX-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1nn(c(c1Br)C)C
Isomeric Smiles
c1(nn(c(c1Br)C)C)C(=O)NN
Calculated Properties
JChem
Acid pKa
11.044845
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.30893257
LogD (pH = 7.4)
0.30934125
Log P
0.30943474
Molar Refractivity
60.9244
Polarizability
18.0105
Polar Surface Area
72.94
Rotatable Bonds
1
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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