Molecule
ID:80176
General Information
Molecular Formula
C₁₁H₁₃BrN₄O₄
Molecular Mass
345.14932
Exact Mass
344.01201692
Charge
0
InChI
InChI=1S/C11H13BrN4O4/c1-4-20-6(17)5-16-7-8(13-10(16)12)14(2)11(19)15(3)9(7)18/h4-5H2,1-3H3
InChIKey
KOUDKMQKKXZWLY-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C
Isomeric Smiles
n1c(Br)n(c2c1n(c(=O)n(c2=O)C)C)CC(=O)OCC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.49910685
LogD (pH = 7.4)
0.49910685
Log P
0.49910685
Molar Refractivity
73.0583
Polarizability
27.435171
Polar Surface Area
84.74
Rotatable Bonds
4
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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