Geometry & MOs

Info

ID:	28333
PubChem CID:	827072
Reduced:	OSN3C11H13 (1)
Stoich.:	ABC3D11E13 (1)
Weight, g/mol:	338.18167
ΔH_f, kcal/mol:	0.78
Dipole, Da:	4.9
IP(EA), eV:	-8.83(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-benzyl-4-[(5R)-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]piperazine

Drug info:

PubChemData

Smile

C1CC(=NNC(=O)N)C2=CC=CC=C2SC1

DOS

IR

Vibrations