Geometry & MOs

Info

ID:

193674

PubChem CID:

78422753

Reduced:

NF2O2C19H22 (1)

Stoich.:

AB2C2D19E22 (1)

Weight, g/mol:

314.175619

ΔHf, kcal/mol:

-116.6

Dipole, Da:

4.8

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.169998

Charge, e:

 1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC1=C(C=C2C([NH2+]CCC2=C1)C3=C(C=CC=C3F)F)OCC

DOS

IR

Vibrations