Geometry & MOs

Info

ID:	335386
PubChem CID:	127254248
Reduced:	ClNO5C28H30 (1)
Stoich.:	ABC5D28E30 (1)
Weight, g/mol:	537.228201
ΔH_f, kcal/mol:	-184.4
Dipole, Da:	10.28
IP(EA), eV:	-9.01(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C(=O)OC2=C1C=CC(=C2)OC)CC(=O)N3CCC4(CCCCC4[C@@H]3C5=CC=C(C=C5)Cl)O

DOS

IR

Vibrations