Geometry & MOs

Info

ID:	238605
PubChem CID:	92763383
Reduced:	ClSN2O2C22H27 (1)
Stoich.:	ABC2D2E22F27 (1)
Weight, g/mol:	390.116877
ΔH_f, kcal/mol:	-46.02
Dipole, Da:	6.67
IP(EA), eV:	-8.44(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[(5S,11R)-3-chloro-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol

Drug info:

PubChemData

Smile

C1CN(CCN1CCO)CCO[C@H]2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl

DOS

IR

Vibrations