Geometry & MOs

Info

ID:	71422
PubChem CID:	48414836
Reduced:	ClO2N3C19H24 (1)
Stoich.:	AB2C3D19E24 (1)
Weight, g/mol:	331.189592
ΔH_f, kcal/mol:	-27.45
Dipole, Da:	5.06
IP(EA), eV:	-8.97(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)CCCNC(=O)C2=CC=C(C=C2)Cl

DOS

IR

Vibrations