Geometry & MOs

Info

ID:	149421
PubChem CID:	53789094
Reduced:	NO2C13H15 (2)
Stoich.:	AB2C13D15 (2)
Weight, g/mol:	418.191286
ΔH_f, kcal/mol:	-120.21
Dipole, Da:	2.7
IP(EA), eV:	-7.56(-0.03)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

S-[3-[[3-(4-ethylpiperazin-1-yl)oxadiazol-3-ium-5-yl]amino]-2,2-dimethyl-3-oxopropyl] benzenecarbothioate

Drug info:

PubChemData

Smile

CC1=CC(NC2=C1C3=C(C=C2)C4=C(C=CC=C4OC)OC3CC=CCOC(=O)NC)(C)C

DOS

IR

Vibrations