Geometry & MOs

Info

ID:	28377
PubChem CID:	827276
Reduced:	NSO2C20H23 (1)
Stoich.:	ABC2D20E23 (1)
Weight, g/mol:	310.15037
ΔH_f, kcal/mol:	-37.11
Dipole, Da:	3.48
IP(EA), eV:	-8.3(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(5R)-1-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine

Drug info:

PubChemData

Smile

CN1CCC(CC1)[C@@H]2C3=C(C=CC(=C3)OC)SC4=CC=CC=C4O2

DOS

IR

Vibrations