Structure

InChI Key XLZOVRYBVCMCGL-UHFFFAOYSA-L
Smiles CC(C)(C)[N+]([O-])=Cc1ccc(S(=O)(=O)[O-])cc1S(=O)(=O)[O-].[Na+].[Na+]
InChI
InChI=1S/C11H15NO7S2.2Na/c1-11(2,3)12(13)7-8-4-5-9(20(14,15)16)6-10(8)21(17,18)19;;/h4-7H,1-3H3,(H,14,15,16)(H,17,18,19);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H13NNa2O7S2
Molecular Weight 381.34
AlogP 0.91
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 134.81
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 21.0

Cross References

Resources Reference
ChEMBL CHEMBL2107334
FDA SRS 7M1J3HN9VO
PubChem 151178