Geometry & MOs

Info

ID:	415530
PubChem CID:	135088526
Reduced:	SO3N4C21H24 (1)
Stoich.:	AB3C4D21E24 (1)
Weight, g/mol:	356.246378
ΔH_f, kcal/mol:	-46.58
Dipole, Da:	3.06
IP(EA), eV:	-8.67(-0.78)
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]-(4-piperidin-1-ylphenyl)methanone

Drug info:

PubChemData

Smile

CC1=C(SC=N1)CN2CC3(CCN(CC3)C4=NC5=CC=CC=C5O4)OCCC2=O

DOS

IR

Vibrations