Geometry & MOs

Info

ID:

173613

PubChem CID:

75662948

Reduced:

FN2O2C20H20 (1)

Stoich.:

AB2C2D20E20 (1)

Weight, g/mol:

434.204828

ΔHf, kcal/mol:

-41.08

Dipole, Da:

7.6

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.762034

Charge, e:

 1

Chem-info

IUPAC name:

4-propyl-1-sulfanylidene-2-[(2-thiophen-2-ylpyrrolidin-1-ium-1-yl)methyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

C1CC1[NH+](CC2=CC=CC=C2)C3CC(=O)N(C3=O)C4=CC=C(C=C4)F

DOS

IR

Vibrations