Geometry & MOs

Info

ID:	40440
PubChem CID:	8144135
Reduced:	OSN5C18H19 (1)
Stoich.:	ABC5D18E19 (1)
Weight, g/mol:	328.202502
ΔH_f, kcal/mol:	83.92
Dipole, Da:	1.68
IP(EA), eV:	-8.39(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(3aR,7aR)-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

Drug info:

PubChemData

Smile

C1CN(CCN1CN2C(=S)OC(=N2)C3=CN=CC=C3)C4=CC=CC=C4

DOS

IR

Vibrations