Geometry & MOs

Info

ID:	165255
PubChem CID:	74521983
Reduced:	FSN2O3C16H21 (1)
Stoich.:	ABC2D3E16F21 (1)
Weight, g/mol:	453.141024
ΔH_f, kcal/mol:	-164.39
Dipole, Da:	4.34
IP(EA), eV:	-8.91(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[2-(6-amino-1-benzyl-3-methyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)-2-oxoethyl] 2-(2-nitrophenyl)acetate

Drug info:

PubChemData

Smile

CCCC1CC(=O)NC(N1)SCC2=CC(=CC3=C2OCOC3)F

DOS

IR

Vibrations