Geometry & MOs

Info

ID:	416550
PubChem CID:	135089656
Reduced:	O3N4C16H20 (1)
Stoich.:	A3B4C16D20 (1)
Weight, g/mol:	344.246378
ΔH_f, kcal/mol:	-66.38
Dipole, Da:	3.38
IP(EA), eV:	-9.38(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=NN1)C[C@@H]2CN(C[C@@H]2O)C(=O)C3=CC(=NC=C3)OC

DOS

IR

Vibrations