Geometry & MOs

Info

ID:	28375
PubChem CID:	827257
Reduced:	ClFNSH17C18 (1)
Stoich.:	ABCDE17F18 (1)
Weight, g/mol:	338.18167
ΔH_f, kcal/mol:	-0.45
Dipole, Da:	2.26
IP(EA), eV:	-8.46(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(5R)-2-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine

Drug info:

PubChemData

Smile

CN(C)CC/C=C/1\C2=C(C=CC(=C2)F)SC3=C1C=C(C=C3)Cl

DOS

IR

Vibrations