Geometry & MOs

Info

ID:	165817
PubChem CID:	74601263
Reduced:	ON3C17H18 (1)
Stoich.:	AB3C17D18 (1)
Weight, g/mol:	459.130946
ΔH_f, kcal/mol:	19.2
Dipole, Da:	3.63
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.174121
Charge, e:	0

Chem-info

IUPAC name:

[2-[(6-amino-1-benzyl-2,4-dioxo-1,3-diazinan-5-yl)-ethylamino]-2-oxoethyl] 2-chloropyridine-4-carboxylate

Drug info:

PubChemData

Smile

CC1=[N+](C=CN1)CC2CCC3=C(C2=O)C4=CC=CC=C4N3

DOS

IR

Vibrations