Geometry & MOs

Info

ID:	37936
PubChem CID:	8025650
Reduced:	FSN3O4H12C16 (1)
Stoich.:	ABC3D4E12F16 (1)
Weight, g/mol:	421.223966
ΔH_f, kcal/mol:	-66.87
Dipole, Da:	5.06
IP(EA), eV:	-8.72(-1.7)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium

Drug info:

PubChemData

Smile

C1CC2=C(C1)SC3=C2C(=O)NC(=N3)COC4=C(C=CC(=C4)F)[N+](=O)[O-]

DOS

IR

Vibrations