Geometry & MOs

Info

ID:	32030
PubChem CID:	4253622
Reduced:	ClF3N3S3H19C26 (1)
Stoich.:	AB3C3D3E19F26 (1)
Weight, g/mol:	441.162332
ΔH_f, kcal/mol:	-67.09
Dipole, Da:	3.77
IP(EA), eV:	-8.65(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

Drug info:

PubChemData

Smile

CC1=CC(=NC2=C1C3=C(S2)C(=NC(=N3)SCC4=CC=C(C=C4)Cl)SCC5=CC(=CC=C5)C(F)(F)F)C

DOS

IR

Vibrations