Geometry & MOs

Info

ID:	165888
PubChem CID:	74610200
Reduced:	F3O3N4H18C21 (1)
Stoich.:	A3B3C4D18E21 (1)
Weight, g/mol:	407.17193
ΔH_f, kcal/mol:	-166.15
Dipole, Da:	5.17
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.055101
Charge, e:	1

Chem-info

IUPAC name:

1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-yl-4aH-quinazolin-1-ium-2,4-dione

Drug info:

PubChemData

Smile

CC(C)N1C(=O)C2C=CC=CC2=[N+](C1=O)CC3=NC(=NO3)C4=CC(=CC=C4)C(F)(F)F

DOS

IR

Vibrations