Geometry & MOs

Info

ID:	194208
PubChem CID:	78497558
Reduced:	O4N6C13H19 (1)
Stoich.:	A4B6C13D19 (1)
Weight, g/mol:	400.228797
ΔH_f, kcal/mol:	-37.93
Dipole, Da:	5.46
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757097
Charge, e:	1

Chem-info

IUPAC name:

1-(3,4-dimethoxyphenyl)-2-[(3-fluorophenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol

Drug info:

PubChemData

Smile

CC1CC(CN(C1)C2=NC(=NC(=C2[N+](=O)[O-])N)NCC(=O)[O-])C

DOS

IR

Vibrations