Geometry & MOs

Info

ID:	60493
PubChem CID:	26697091
Reduced:	SN3O4C20H24 (1)
Stoich.:	AB3C4D20E24 (1)
Weight, g/mol:	401.140927
ΔH_f, kcal/mol:	-36.81
Dipole, Da:	10.24
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.073724
Charge, e:	0

Chem-info

IUPAC name:

4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C(=O)NCC[NH+]3CCOCC3)[N+](=O)[O-]

DOS

IR

Vibrations