Geometry & MOs

Info

ID:	134530
PubChem CID:	51711614
Reduced:	FO2N3H20C21 (1)
Stoich.:	AB2C3D20E21 (1)
Weight, g/mol:	439.214544
ΔH_f, kcal/mol:	-43.32
Dipole, Da:	3.34
IP(EA), eV:	-8.92(-0.23)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluorophenyl)-7,8-dimethyl-3,4-dihydro-2H-pyrimido[1,2-a][1,3,5]triazin-3-ium-6-one

Drug info:

PubChemData

Smile

CC1=C(C(=NN1CC2=CC=C(C=C2)F)C)N3C(=O)[C@H]4[C@@H]5C[C@H]([C@H]4C3=O)C=C5

DOS

IR

Vibrations