Geometry & MOs

Info

ID:	423040
PubChem CID:	135118831
Reduced:	ClO4N8C32H37 (1)
Stoich.:	AB4C8D32E37 (1)
Weight, g/mol:	288.183778
ΔH_f, kcal/mol:	-47.64
Dipole, Da:	7.27
IP(EA), eV:	-9.46(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]pyridin-4-yl]ethanone

Drug info:

PubChemData

Smile

CC1=CC=NN1CCC(=O)N2CCCNC(=O)[C@@H](NC(=O)C3=CC(=C(C=C3)OCCCN4C=C(C2)N=N4)Cl)CC5=CC=CC=C5

DOS

IR

Vibrations