COMPOUNDS FOR BIOLOGICAL SCREENING
AND LEAD OPTIMIZATION


Vitas-M Lab ID: STL051717
Chemical Name: 2,2,2-trinitroethyl4-phenyl-1-(4,4,4-trinitrobutanoyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
Smiles: O=C(N1CC(C(=N1)C(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])c1ccccc1)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]

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Molecular Weight: 558.33
Empirical Formula: C16H14N8O15

Physical State: Dry powder
Available Amount: 136 mg

Lipinsky:
logP: 11.088
Rotatable bonds: 5
H-donors: 0
H-acceptors: 15
PSA: 333
Number of rings: 2

     

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