Geometry & MOs

Info

ID:	60488
PubChem CID:	26697085
Reduced:	SN3O5C18H28 (1)
Stoich.:	AB3C5D18E28 (1)
Weight, g/mol:	460.190617
ΔH_f, kcal/mol:	-163.84
Dipole, Da:	2.82
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753577
Charge, e:	1

Chem-info

IUPAC name:

2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)S(=O)(=O)N2CCOCC2)C(=O)NCC[NH+]3CCOCC3

DOS

IR

Vibrations