Geometry & MOs

Info

ID:	123516
PubChem CID:	50852252
Reduced:	SO2N3C22H27 (1)
Stoich.:	AB2C3D22E27 (1)
Weight, g/mol:	380.155849
ΔH_f, kcal/mol:	-38.64
Dipole, Da:	3.29
IP(EA), eV:	-8.57(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2E)-2-(6H-benzo[c][1]benzothiepin-11-ylidene)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

C1CN(CCN1CCO)CC(=O)NC2CC3=CC=CC=C3SC4=CC=CC=C24

DOS

IR

Vibrations