Molecule

ID:110909

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₆O₄
Molecular Mass
280.24008
Exact Mass
280.09200289
Charge
0
InChI
InChI=1S/C10H12N6O4/c1-4(17)11-8-7(16-20)9(12-5(2)18)15-10(14-8)13-6(3)19/h1-3H3,(H3,11,12,13,14,15,17,18,19)
InChIKey
RQMUGTHVETWKBA-UHFFFAOYSA-N
Canonic Smiles
O=Nc1c(NC(=O)C)nc(nc1NC(=O)C)NC(=O)C
Isomeric Smiles
CC(=O)Nc1nc(NC(=O)C)c(N=O)c(NC(=O)C)n1
Calculated Properties
JChem
Acid pKa
10.649651
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-0.2917274
LogD (pH = 7.4)
-0.2919565
Log P
-0.2917243
Molar Refractivity
73.4577
Polarizability
24.497534
Polar Surface Area
142.51
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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