Geometry & MOs

Info

ID:	165769
PubChem CID:	74595423
Reduced:	N2O7C24H28 (1)
Stoich.:	A2B7C24D28 (1)
Weight, g/mol:	419.121158
ΔH_f, kcal/mol:	-217.75
Dipole, Da:	7.81
IP(EA), eV:	-7.87(-0.95)
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] pyrrolidine-1-carbodithioate

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1C=CC(=O)OCC(=O)NC2=CC=C(C=C2)N3CCOCC3)OC)OC

DOS

IR

Vibrations