Geometry & MOs

Info

ID:	335420
PubChem CID:	127254282
Reduced:	NO3C25H29 (1)
Stoich.:	AB3C25D29 (1)
Weight, g/mol:	535.137335
ΔH_f, kcal/mol:	-86.92
Dipole, Da:	1.45
IP(EA), eV:	-8.75(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[2-[(1R)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-4-(trifluoromethyl)chromen-2-one

Drug info:

PubChemData

Smile

COC1=CC=CC=C1[C@H]2C3CCCCC3(CCN2C(=O)/C=C/C4=CC=CC=C4)O

DOS

IR

Vibrations