Geometry & MOs

Info

ID:	177916
PubChem CID:	76250884
Reduced:	ClO3N4C22H22 (1)
Stoich.:	AB3C4D22E22 (1)
Weight, g/mol:	382.156243
ΔH_f, kcal/mol:	-34.69
Dipole, Da:	8.54
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.774433
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-(3-methoxyphenyl)prop-2-enamide

Drug info:

PubChemData

Smile

C1CCN(C1)C(CNC(=O)C[N+]2=NC(=O)C3=CC=CC=C3C2=O)C4=CC(=CC=C4)Cl

DOS

IR

Vibrations