Geometry & MOs

Info

ID:	401052
PubChem CID:	135049935
Reduced:	NS2H20C22 (1)
Stoich.:	AB2C20D22 (1)
Weight, g/mol:	358.093546
ΔH_f, kcal/mol:	97.17
Dipole, Da:	3.04
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.090161
Charge, e:	1

Chem-info

IUPAC name:

ethyl 2-(N-(5-phenyl-3,4-dihydrodithiol-1-ium-3-yl)anilino)acetate

Drug info:

PubChemData

Smile

C1C(S[S+]=C1C2=CC=CC=C2)N(CC3=CC=CC=C3)C4=CC=CC=C4

DOS

IR

Vibrations