Geometry & MOs

Info

ID:

174866

PubChem CID:

75825174

Reduced:

FO2N6H20C22 (1)

Stoich.:

AB2C6D20E22 (1)

Weight, g/mol:

357.147527

ΔHf, kcal/mol:

32.1

Dipole, Da:

1.32

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.024372

Charge, e:

 1

Chem-info

IUPAC name:

7-(4-fluoroanilino)-2-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium-3-one

Drug info:

PubChemData

Smile

C1CC2=CC=CC=C2N(C1)C(=O)CN3C(=O)[NH+]4C=CC(=NC4=N3)NC5=CC=C(C=C5)F

DOS

IR

Vibrations