Geometry & MOs

Info

ID:	165799
PubChem CID:	74599612
Reduced:	N3O3C26H34 (1)
Stoich.:	A3B3C26D34 (1)
Weight, g/mol:	426.165168
ΔH_f, kcal/mol:	-42.13
Dipole, Da:	5.35
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.116145
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[NH+](CC)C(CNC(=O)CC1=CC=C(C=C1)OCC2=C(ON=C2C)C)C3=CC=CC=C3

DOS

IR

Vibrations