Geometry & MOs

Info

ID:	126337
PubChem CID:	50960221
Reduced:	ON6C18H30 (1)
Stoich.:	AB6C18D30 (1)
Weight, g/mol:	336.167163
ΔH_f, kcal/mol:	-5.78
Dipole, Da:	3.71
IP(EA), eV:	-8.58(0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one

Drug info:

PubChemData

Smile

CCC1=CC(=NC(=N1)N2CCOCC2)N3CCN4CCN(CC4C3)C

DOS

IR

Vibrations