Geometry & MOs

Info

ID:	177806
PubChem CID:	76233208
Reduced:	SN3O6C22H23 (1)
Stoich.:	AB3C6D22E23 (1)
Weight, g/mol:	495.076404
ΔH_f, kcal/mol:	-125.18
Dipole, Da:	3.08
IP(EA), eV:	-8.83(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxo-1,3-diazinan-5-yl)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)NC(=O)C=CC2=CC(=C(C=C2)OCC3=C(ON=C3C)C)OC)C(=O)OC

DOS

IR

Vibrations