Geometry & MOs

Info

ID:	415994
PubChem CID:	135088999
Reduced:	OSN2C15H22 (1)
Stoich.:	ABC2D15E22 (1)
Weight, g/mol:	331.178358
ΔH_f, kcal/mol:	-19.48
Dipole, Da:	4.34
IP(EA), eV:	-8.71(-0.24)
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]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone

Drug info:

PubChemData

Smile

CC1=CC2(CCN(CC2)CC3=C(N=CS3)C)OCC1

DOS

IR

Vibrations