Geometry & MOs

Info

ID:	142133
PubChem CID:	52987493
Reduced:	ClO3N4H16C18 (1)
Stoich.:	AB3C4D16E18 (1)
Weight, g/mol:	399.086008
ΔH_f, kcal/mol:	-42.38
Dipole, Da:	2.05
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.093077
Charge, e:	1

Chem-info

IUPAC name:

methyl 4-[[2-[5-(4-chlorophenyl)-3-oxo-1,2,4-triazin-4-ium-2-yl]acetyl]amino]benzoate

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)NC(=O)CN2C(=O)[NH+]=C(C=N2)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations