Geometry & MOs

Info

ID:	333923
PubChem CID:	127252475
Reduced:	ON4C20H24 (1)
Stoich.:	AB4C20D24 (1)
Weight, g/mol:	308.155849
ΔH_f, kcal/mol:	28.11
Dipole, Da:	5.64
IP(EA), eV:	-8.76(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C[C@H]([C@H]2[C@@H]1CCCCN2C(=O)C3=NC=CN=C3)C4=CC=CC=C4

DOS

IR

Vibrations