Geometry & MOs

Info

ID:	28321
PubChem CID:	827033
Reduced:	FSH9C14 (1)
Stoich.:	ABC9D14 (1)
Weight, g/mol:	335.145619
ΔH_f, kcal/mol:	17.06
Dipole, Da:	1.89
IP(EA), eV:	-8.67(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5S)-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=CC3=C(S2)C=CC(=C3)F

DOS

IR

Vibrations