Molecule
ID:121790
General Information
Molecular Formula
C₁₃H₁₁BrN₄O₂
Molecular Mass
335.15604
Exact Mass
334.00653761
Charge
0
InChI
InChI=1S/C13H11BrN4O2/c1-17-10-9(11(19)16-13(17)20)18(12(14)15-10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,16,19,20)
InChIKey
SFIWIEFIJQKWQZ-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c(=O)n(c2c1n(Cc1ccccc1)c(n2)Br)C
Isomeric Smiles
c12c(n(c(n1)Br)Cc1ccccc1)c(=O)[nH]c(=O)n2C
Calculated Properties
JChem
Acid pKa
9.21615
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.019136
LogD (pH = 7.4)
2.0127125
Log P
2.0192187
Molar Refractivity
77.1719
Polarizability
28.544888
Polar Surface Area
67.23
Rotatable Bonds
2
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
No Data Available
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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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