Geometry & MOs

Info

ID:

178761

PubChem CID:

76377798

Reduced:

ClN3O4C25H29 (1)

Stoich.:

AB3C4D25E29 (1)

Weight, g/mol:

480.179555

ΔHf, kcal/mol:

-112.06

Dipole, Da:

1.11

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.816334

Charge, e:

 1

Chem-info

IUPAC name:

7-fluoro-3-[3-(1-methoxycyclopropyl)-1,2,4-oxadiazol-5-yl]-5-(2-morpholin-4-ylethyl)-4-oxo-9aH-imidazo[1,5-a]quinoxalin-5-ium-6-carbonitrile

Drug info:

PubChemData

Smile

CC(C(=O)[N+]1(CCCC1)C(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC(=C3)C(=O)CCl)N

DOS

IR

Vibrations