Geometry & MOs

Info

ID:	32326
PubChem CID:	6436533
Reduced:	SN2O5C24H28 (1)
Stoich.:	AB2C5D24E28 (1)
Weight, g/mol:	504.138879
ΔH_f, kcal/mol:	-138.56
Dipole, Da:	7.5
IP(EA), eV:	-7.79(-1.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-but-2-enedioic acid;1-methyl-4-(3-methylsulfonyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine

Drug info:

PubChemData

Smile

CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)OC.C(=C\C(=O)O)\C(=O)O

DOS

IR

Vibrations