Geometry & MOs

Info

ID:	193774
PubChem CID:	78434626
Reduced:	ClOF3N6H15C16 (1)
Stoich.:	ABC3D6E15F16 (1)
Weight, g/mol:	355.177016
ΔH_f, kcal/mol:	-45.5
Dipole, Da:	13.86
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.893500
Charge, e:	1

Chem-info

IUPAC name:

2-[5-cyano-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxopyrimidin-4-yl]ethenyl-dimethylazanium

Drug info:

PubChemData

Smile

C[NH+](C)C=CC1=C(C(=O)N=CN1N(C)C2=C(C=C(C=N2)C(F)(F)F)Cl)C#N

DOS

IR

Vibrations