Geometry & MOs

Info

ID:	133043
PubChem CID:	51467994
Reduced:	OSF3N5H19C24 (1)
Stoich.:	ABC3D5E19F24 (1)
Weight, g/mol:	504.185807
ΔH_f, kcal/mol:	-57.79
Dipole, Da:	7.85
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.185001
Charge, e:	1

Chem-info

IUPAC name:

5-amino-2-benzyl-6-[(1-benzyl-2,5-dimethylindol-1-ium-3-ylidene)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)[N+](=C(C2=CC3=C(N4C(=NC3=O)SC(=N4)C(F)(F)F)N)C)CC5=CC=CC=C5

DOS

IR

Vibrations