Geometry & MOs

Info

ID:

175964

PubChem CID:

75974595

Reduced:

O4N5C24H24 (1)

Stoich.:

A4B5C24D24 (1)

Weight, g/mol:

462.177744

ΔHf, kcal/mol:

-61.82

Dipole, Da:

3.77

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.923104

Charge, e:

 1

Chem-info

IUPAC name:

N-[(3-methoxyphenyl)methyl]-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-pteridin-1-ium-1-yl]acetamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CNC(=O)C[N+]2=C3C(C(=O)N(C2=O)CC4=CC=C(C=C4)OC)N=CC=N3

DOS

IR

Vibrations