Geometry & MOs

Info

ID:	28363
PubChem CID:	827204
Reduced:	FSN2C19H21 (1)
Stoich.:	ABC2D19E21 (1)
Weight, g/mol:	328.140948
ΔH_f, kcal/mol:	7.04
Dipole, Da:	2.85
IP(EA), eV:	-8.15(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1CCN(CC1)[C@@H]2CC3=C(C=C(C=C3)F)SC4=CC=CC=C24

DOS

IR

Vibrations