Geometry & MOs

Info

ID:	123529
PubChem CID:	50852504
Reduced:	NSO4C10H12 (2)
Stoich.:	ABC4D10E12 (2)
Weight, g/mol:	479.10887
ΔH_f, kcal/mol:	-278.06
Dipole, Da:	1.95
IP(EA), eV:	-8.84(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-[2-[(1,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl]piperidine-3-carboxylate

Drug info:

PubChemData

Smile

CC1=C(N=C(O1)C2=CC(=CC=C2)C3=NC(=C(O3)C)CCOS(=O)(=O)C)CCOS(=O)(=O)C

DOS

IR

Vibrations