Geometry & MOs

Info

ID:	194699
PubChem CID:	78577324
Reduced:	N3O4C20H21 (1)
Stoich.:	A3B4C20D21 (1)
Weight, g/mol:	442.120141
ΔH_f, kcal/mol:	-70.56
Dipole, Da:	3.16
IP(EA), eV:	-8.81(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-(2,3-dichloroanilino)-8-methyl-4-(4-propan-2-ylphenyl)-4,9-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-5-ium-6-one

Drug info:

PubChemData

Smile

CC(C)N1C2=CC=CC=C2C(=NNC(=O)COC3=CC=CC=C3OC)C1=O

DOS

IR

Vibrations