Geometry & MOs

Info

ID:	71388
PubChem CID:	48414754
Reduced:	ON5C21H29 (1)
Stoich.:	AB5C21D29 (1)
Weight, g/mol:	345.205242
ΔH_f, kcal/mol:	49.14
Dipole, Da:	3.84
IP(EA), eV:	-8.93(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-(4-but-3-ynylpiperazin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

Drug info:

PubChemData

Smile

CC(C)C1=NC2=C(C=NN2C(C)C)C(=C1)C(=O)N3CCN(CC3)CCC#C

DOS

IR

Vibrations