Molecule
ID:119347
General Information
Molecular Formula
C₈H₉BrN₄O₂
Molecular Mass
273.08666
Exact Mass
271.99088755
Charge
0
InChI
InChI=1S/C8H9BrN4O2/c1-3-13-4-5(10-7(13)9)12(2)8(15)11-6(4)14/h3H2,1-2H3,(H,11,14,15)
InChIKey
QJCQOQUKCFKWMT-UHFFFAOYSA-N
Canonic Smiles
CCn1c(Br)nc2c1c(=O)[nH]c(=O)n2C
Isomeric Smiles
c12nc(n(c1c(=O)[nH]c(=O)n2C)CC)Br
Calculated Properties
JChem
Acid pKa
9.222993
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.65147215
LogD (pH = 7.4)
0.6451483
Log P
0.6515534
Molar Refractivity
57.3079
Polarizability
21.00588
Polar Surface Area
67.23
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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