Geometry & MOs

Info

ID:	168228
PubChem CID:	74938587
Reduced:	ClNO4H21C22 (1)
Stoich.:	ABC4D21E22 (1)
Weight, g/mol:	283.119501
ΔH_f, kcal/mol:	-82.59
Dipole, Da:	8.37
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.769268
Charge, e:	-1

Chem-info

IUPAC name:

4-oxo-6-(N-phenylanilino)-1,3,5-triazinan-2-olate

Drug info:

PubChemData

Smile

CCCCN1C(C(=C(C2=CC=C(C=C2)OC)[O-])C(=O)C1=O)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations