Geometry & MOs

Info

ID:	122327
PubChem CID:	50802843
Reduced:	SO3N5C26H27 (1)
Stoich.:	AB3C5D26E27 (1)
Weight, g/mol:	493.158389
ΔH_f, kcal/mol:	-9.49
Dipole, Da:	3.68
IP(EA), eV:	-9.02(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[[4-(4-ethoxybenzoyl)piperazin-1-yl]methyl]-2-(3-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)C2=NN3C(=O)C=C(N=C3S2)CN4CCN(CC4)C(=O)C(C)OC5=CC=CC=C5

DOS

IR

Vibrations