Geometry & MOs

Info

ID:	39644
PubChem CID:	8141739
Reduced:	N3O4C21H32 (1)
Stoich.:	A3B4C21D32 (1)
Weight, g/mol:	389.231456
ΔH_f, kcal/mol:	-127.31
Dipole, Da:	7.04
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.857813
Charge, e:	0

Chem-info

IUPAC name:

N-tert-butyl-2-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetamide

Drug info:

PubChemData

Smile

CC(C)(C)NC(=O)C[NH+]1CCN(CC1)C(=O)/C=C/C2=C(C=CC(=C2)OC)OC

DOS

IR

Vibrations