Geometry & MOs

Info

ID:	335473
PubChem CID:	127254335
Reduced:	SN3O4H23C26 (1)
Stoich.:	AB3C4D23E26 (1)
Weight, g/mol:	318.230728
ΔH_f, kcal/mol:	-17.34
Dipole, Da:	1.78
IP(EA), eV:	-8.68(-1.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-6-pyrrol-1-ylhexan-1-one

Drug info:

PubChemData

Smile

CN(CCC1=CC=CC=N1)S(=O)(=O)CCN2C3=C(C4=CC=CC=C4C2=O)C(=O)C5=CC=CC=C53

DOS

IR

Vibrations