Geometry & MOs

Info

ID:	146806
PubChem CID:	53753306
Reduced:	NO5C8H13 (1)
Stoich.:	AB5C8D13 (1)
Weight, g/mol:	444.167666
ΔH_f, kcal/mol:	-145.32
Dipole, Da:	1.6
IP(EA), eV:	-10.96(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-butan-2-yl-7-chloro-4-oxo-3-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]-5a,6,7,8,9,9a-hexahydroimidazo[1,5-a]quinoxaline-6-carbonitrile

Drug info:

PubChemData

Smile

COC(=O)C=CCCC(C[N+](=O)[O-])O

DOS

IR

Vibrations