Geometry & MOs

Info

ID:

181952

PubChem CID:

76819837

Reduced:

N2O2C31H41 (1)

Stoich.:

A2B2C31D41 (1)

Weight, g/mol:

507.0906

ΔHf, kcal/mol:

-43.93

Dipole, Da:

2.71

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.754726

Charge, e:

 0

Chem-info

IUPAC name:

8-(5-bromo-2,3-dihydroindole-1-carbonyl)-7-methyl-1-(oxan-4-yl)-9aH-[1,2,4]triazolo[4,3-a]quinoxalin-4-one

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)C3(CCO2)C[NH2+]CC3C(=O)N4CCC(CC4C5CCCCC5)C6=CC=CC=C6

DOS

IR

Vibrations