Geometry & MOs

Info

ID:	189570
PubChem CID:	77875443
Reduced:	SO4N5C15H15 (1)
Stoich.:	AB4C5D15E15 (1)
Weight, g/mol:	542.18352
ΔH_f, kcal/mol:	-65.35
Dipole, Da:	11.78
IP(EA), eV:	-9.39(-1.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;but-2-enedioic acid

Drug info:

PubChemData

Smile

CC(C1=NC=CN1)SC2=NC=CN3C2=NC=C3.C(=CC(=O)O)C(=O)O

DOS

IR

Vibrations