Geometry & MOs

Info

ID:	192385
PubChem CID:	78263367
Reduced:	NO2C20H26 (1)
Stoich.:	AB2C20D26 (1)
Weight, g/mol:	390.091725
ΔH_f, kcal/mol:	-29.12
Dipole, Da:	3.65
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754739
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[3-[(2-chlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazinan-6-yl]phenyl]acetamide

Drug info:

PubChemData

Smile

C1CC[NH+](CC1)CC(COC2=CC=C(C=C2)C3=CC=CC=C3)O

DOS

IR

Vibrations