Geometry & MOs

Info

ID:	11426
PubChem CID:	115368
Reduced:	SO2N4C23H30 (1)
Stoich.:	AB2C4D23E30 (1)
Weight, g/mol:	426.208947
ΔH_f, kcal/mol:	-48.5
Dipole, Da:	3.65
IP(EA), eV:	-8.4(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,7aS)-2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

Drug info:

PubChemData

Smile

C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)CCCCN3CCN(CC3)C4=NSC5=CC=CC=C54

DOS

IR

Vibrations