Geometry & MOs

Info

ID:	238590
PubChem CID:	92763268
Reduced:	ClFOSN4C18H22 (1)
Stoich.:	ABCDE4F18G22 (1)
Weight, g/mol:	404.132527
ΔH_f, kcal/mol:	-45.51
Dipole, Da:	3.65
IP(EA), eV:	-8.73(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(6R)-8-chloro-2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methylpiperazine

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)NC(=O)CN2CCN(CC2)CC3=C(C=CC=C3Cl)F)C

DOS

IR

Vibrations