Geometry & MOs

Info

ID:

164851

PubChem CID:

74462217

Reduced:

O4N5C20H22 (1)

Stoich.:

A4B5C20D22 (1)

Weight, g/mol:

301.112307

ΔHf, kcal/mol:

-27.33

Dipole, Da:

2.99

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.973404

Charge, e:

 1

Chem-info

IUPAC name:

2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-4H-[1,2,4]triazolo[4,3-a]pyridin-4-ium-3-one

Drug info:

PubChemData

Smile

C1CN(CCC1C(=O)NC2=CC3=C(C=C2)OCO3)CN4C(=O)[NH+]5C=CC=CC5=N4

DOS

IR

Vibrations