Geometry & MOs

Info

ID:	10723
PubChem CID:	107336
Reduced:	ClSN2O4C23H25 (1)
Stoich.:	ABC2D4E23F25 (1)
Weight, g/mol:	460.122356
ΔH_f, kcal/mol:	-108.74
Dipole, Da:	2.96
IP(EA), eV:	-8.29(-1.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

but-2-enedioic acid;1-(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine

Drug info:

PubChemData

Smile

CN1CCN(CC1)C2CC3=C(C=C(C=C3)Cl)SC4=CC=CC=C24.C(=CC(=O)O)C(=O)O

DOS

IR

Vibrations