Geometry & MOs

Info

ID:	419139
PubChem CID:	135107587
Reduced:	ON2C19H26 (1)
Stoich.:	AB2C19D26 (1)
Weight, g/mol:	308.129156
ΔH_f, kcal/mol:	-18.94
Dipole, Da:	2.42
IP(EA), eV:	-8.37(0.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CO[C@@H]1CCC[C@]12CCCN(C2)CC3=C4C=CNC4=CC=C3

DOS

IR

Vibrations