Geometry & MOs

Info

ID:	136771
PubChem CID:	52098239
Reduced:	SO3N5C26H27 (1)
Stoich.:	AB3C5D26E27 (1)
Weight, g/mol:	464.126674
ΔH_f, kcal/mol:	25.74
Dipole, Da:	3.69
IP(EA), eV:	-8.51(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6Z)-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)COC2=C(C=C(C=C2)/C=C\3/C(=N)N4C(=NC3=O)SC(=N4)N5CCCCC5)OC

DOS

IR

Vibrations