Geometry & MOs

Info

ID:	333926
PubChem CID:	127252478
Reduced:	SN2O3C16H22 (1)
Stoich.:	AB2C3D16E22 (1)
Weight, g/mol:	336.150764
ΔH_f, kcal/mol:	-121.0
Dipole, Da:	4.1
IP(EA), eV:	-9.42(0.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3R,3aS,8aS)-4-methylsulfonyl-3-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-1-yl]ethanone

Drug info:

PubChemData

Smile

C[C@]12CCN([C@H]1CCC(=O)N2CC3=CC=CC=C3)S(=O)(=O)C

DOS

IR

Vibrations