Geometry & MOs

Info

ID:	39664
PubChem CID:	8141799
Reduced:	N4O4C23H33 (1)
Stoich.:	A4B4C23D33 (1)
Weight, g/mol:	396.209873
ΔH_f, kcal/mol:	-140.92
Dipole, Da:	24.22
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.912051
Charge, e:	1

Chem-info

IUPAC name:

N-tert-butyl-2-[4-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]piperazin-1-ium-1-yl]acetamide

Drug info:

PubChemData

Smile

CCCCN1C(=O)C2=C(C1=O)C=C(C=C2)C(=O)N3CC[NH+](CC3)CC(=O)NC(C)(C)C

DOS

IR

Vibrations