Geometry & MOs

Info

ID:	39665
PubChem CID:	8141801
Reduced:	F2N3O3C20H28 (1)
Stoich.:	A2B3C3D20E28 (1)
Weight, g/mol:	395.202048
ΔH_f, kcal/mol:	-198.4
Dipole, Da:	4.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754710
Charge, e:	0

Chem-info

IUPAC name:

N-tert-butyl-2-[4-[(E)-3-[4-(difluoromethoxy)phenyl]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=CC=C(C=C2)OC(F)F

DOS

IR

Vibrations