Geometry & MOs

Info

ID:	227293
PubChem CID:	87561101
Reduced:	ON4C23H40 (1)
Stoich.:	AB4C23D40 (1)
Weight, g/mol:	530.112375
ΔH_f, kcal/mol:	-24.22
Dipole, Da:	4.16
IP(EA), eV:	-8.46(0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-prop-2-ynylpiperazin-2-yl]-N-[2-(4-nitrophenyl)ethyl]acetamide

Drug info:

PubChemData

Smile

CC1=C(N2CCN1CC2CO)C.C1CCC/C(=C\CC1)/C/2=N/NCCCCC2

DOS

IR

Vibrations