Geometry & MOs

Info

ID:

166664

PubChem CID:

74723096

Reduced:

NO11C20H22 (1)

Stoich.:

AB11C20D22 (1)

Weight, g/mol:

423.141693

ΔHf, kcal/mol:

-416.17

Dipole, Da:

2.78

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.871835

Charge, e:

 1

Chem-info

IUPAC name:

8'-nitro-3'-pyridin-1-ium-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

Drug info:

PubChemData

Smile

CC(=O)OCC(C(C(C(=O)NC1=CC=CC(=C1)C(=O)[O-])OC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations