Geometry & MOs

Info

ID:	421573
PubChem CID:	135116249
Reduced:	ON4C22H26 (1)
Stoich.:	AB4C22D26 (1)
Weight, g/mol:	388.182064
ΔH_f, kcal/mol:	42.5
Dipole, Da:	4.0
IP(EA), eV:	-8.9(-0.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,4R,7aS)-2-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

Drug info:

PubChemData

Smile

C1CC(CN(C1)CC2=NC=CN2CC3=CC=CC=C3)OCC4=CC=CC=N4

DOS

IR

Vibrations