Geometry & MOs

Info

ID:	62776
PubChem CID:	26736736
Reduced:	ClON5C22H24 (1)
Stoich.:	ABC5D22E24 (1)
Weight, g/mol:	441.09139
ΔH_f, kcal/mol:	47.78
Dipole, Da:	4.68
IP(EA), eV:	-8.75(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethanone

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)N2N=C(C(=N2)C(=O)N3CCN(CC3)C4=CC=CC=C4Cl)C)C

DOS

IR

Vibrations