Geometry & MOs

Info

ID:	33570
PubChem CID:	7887027
Reduced:	N3O4H14C15 (1)
Stoich.:	A3B4C14D15 (1)
Weight, g/mol:	399.154269
ΔH_f, kcal/mol:	13.44
Dipole, Da:	4.18
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.319786
Charge, e:	0

Chem-info

IUPAC name:

N-(benzylcarbamoyl)-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide

Drug info:

PubChemData

Smile

CC1=CC=CC=C1N/N=C\C2=CC(=C(C(=C2)OC)[O-])[N+](=O)[O-]

DOS

IR

Vibrations