Geometry & MOs

Info

ID:	145060
PubChem CID:	53453427
Reduced:	ClNO4C19H23 (1)
Stoich.:	ABC4D19E23 (1)
Weight, g/mol:	358.135565
ΔH_f, kcal/mol:	-105.01
Dipole, Da:	1.7
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755372
Charge, e:	1

Chem-info

IUPAC name:

3-acetyl-2-(4-fluorophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile

Drug info:

PubChemData

Smile

CC(C1COC2=CC=CC=C2O1)[NH2+]CC(COC3=CC=C(C=C3)Cl)O

DOS

IR

Vibrations