Geometry & MOs

Info

ID:

192470

PubChem CID:

78272784

Reduced:

O4N6H19C26 (1)

Stoich.:

A4B6C19D26 (1)

Weight, g/mol:

431.101171

ΔHf, kcal/mol:

100.54

Dipole, Da:

15.27

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.261653

Charge, e:

 1

Chem-info

IUPAC name:

methyl 2-[[5-(2-fluoroanilino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate

Drug info:

PubChemData

Smile

CC1=NN(C2=C1C([N+]3=C4C=CC=CC4=NC(=O)C3=N2)C5=CC=CC=C5OC)C6=CC=C(C=C6)[N+](=O)[O-]

DOS

IR

Vibrations