Status: Approved (1961)
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: E830VC49W5

Structure

InChI Key QKHDBRQBSNZFAK-UHFFFAOYSA-M
Smile CCCCNC(=O)[N-]S(=O)(=O)c1ccc(C)cc1.[Na+]
InChI
InChI=1S/C12H18N2O3S.Na/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11;/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H17N2NaO3S
Molecular Weight 292.34
AlogP 1.78
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 75.27
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 18.0

Cross References

Resources Reference
ChEMBL CHEMBL1200874
EPA CompTox DTXSID50197090
FDA SRS E830VC49W5
PubChem 23690448