Geometry & MOs

Info

ID:	238606
PubChem CID:	92763384
Reduced:	ClSN2O2C20H23 (1)
Stoich.:	ABC2D2E20F23 (1)
Weight, g/mol:	418.148177
ΔH_f, kcal/mol:	-19.99
Dipole, Da:	4.1
IP(EA), eV:	-8.51(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CN(CCN1CCO)[C@H]2CC3=CC=CC=C3[S@@](=O)C4=C2C=C(C=C4)Cl

DOS

IR

Vibrations