Geometry & MOs

Info

ID:	7319
PubChem CID:	72148
Reduced:	NSC22H23 (1)
Stoich.:	ABC22D23 (1)
Weight, g/mol:	333.155121
ΔH_f, kcal/mol:	51.02
Dipole, Da:	1.1
IP(EA), eV:	-8.29(0.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,5S)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)-8-methyl-8-azabicyclo[3.2.1]octane

Drug info:

PubChemData

Smile

CN1[C@H]2CC[C@H]1CC(=C3C4=CC=CC=C4CSC5=CC=CC=C53)C2

DOS

IR

Vibrations