Geometry & MOs

Info

ID:

193673

PubChem CID:

78422752

Reduced:

NO4C18H22 (1)

Stoich.:

AB4C18D22 (1)

Weight, g/mol:

334.16186

ΔHf, kcal/mol:

-95.11

Dipole, Da:

3.9

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.290882

Charge, e:

 1

Chem-info

IUPAC name:

1-(2,6-difluorophenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)C2C3=CC(=C(C=C3CC[NH2+]2)OC)OC)O

DOS

IR

Vibrations