Geometry & MOs

Info

ID:	71330
PubChem CID:	48414631
Reduced:	N3O4C21H29 (1)
Stoich.:	A3B4C21D29 (1)
Weight, g/mol:	343.153206
ΔH_f, kcal/mol:	-95.14
Dipole, Da:	1.02
IP(EA), eV:	-8.48(-0.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(4-but-3-ynylpiperazin-1-yl)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C=C1)C(=O)NCC(=O)N2CCN(CC2)CCC#C)OCC

DOS

IR

Vibrations