Geometry & MOs

Info

ID:	169546
PubChem CID:	75118503
Reduced:	F2N4O4C21H28 (1)
Stoich.:	A2B4C4D21E28 (1)
Weight, g/mol:	395.117787
ΔH_f, kcal/mol:	-236.59
Dipole, Da:	4.91
IP(EA), eV:	-9.51(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1CC2C(CC1OC)NC3C2NCN(C3=O)CC(=O)NCC4=C(C=C(C=C4)F)F

DOS

IR

Vibrations