Molecule
ID:85254
General Information
Molecular Formula
C₁₀H₁₃BrN₄O₄
Molecular Mass
333.13862
Exact Mass
332.01201692
Charge
0
InChI
InChI=1S/C10H13BrN4O4/c1-13-7-6(8(18)14(2)10(13)19)15(9(11)12-7)3-5(17)4-16/h5,16-17H,3-4H2,1-2H3
InChIKey
JYPDPXFFZDJFKZ-UHFFFAOYSA-N
Canonic Smiles
OCC(Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C)O
Isomeric Smiles
n1c(Br)n(c2c1n(c(=O)n(c2=O)C)C)CC(O)CO
Calculated Properties
JChem
Acid pKa
13.902243
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.8020154
LogD (pH = 7.4)
-0.80201554
Log P
-0.8020154
Molar Refractivity
69.7108
Polarizability
26.036064
Polar Surface Area
98.9
Rotatable Bonds
3
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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