Geometry & MOs

Info

ID:	39696
PubChem CID:	8141963
Reduced:	N3O3C23H27 (1)
Stoich.:	A3B3C23D27 (1)
Weight, g/mol:	426.215472
ΔH_f, kcal/mol:	-82.95
Dipole, Da:	3.09
IP(EA), eV:	-8.83(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,7aS)-2-[3-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

Drug info:

PubChemData

Smile

CC(C)NC(=O)CN1CCN(CC1)C(=O)CC2=COC3=C2C4=CC=CC=C4C=C3

DOS

IR

Vibrations