Geometry & MOs

Info

ID:	194095
PubChem CID:	78482204
Reduced:	F3N3O3C16H21 (1)
Stoich.:	A3B3C3D16E21 (1)
Weight, g/mol:	393.094275
ΔH_f, kcal/mol:	-240.61
Dipole, Da:	13.49
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752231
Charge, e:	1

Chem-info

IUPAC name:

2-morpholin-4-ium-4-ylethyl 4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate

Drug info:

PubChemData

Smile

C[NH+]1CC[NH+](CC1)C(CC(=O)NC2=CC=CC(=C2)C(F)(F)F)C(=O)[O-]

DOS

IR

Vibrations