Geometry & MOs

Info

ID:	122325
PubChem CID:	50802831
Reduced:	ClSO3N5H22C24 (1)
Stoich.:	ABC3D5E22F24 (1)
Weight, g/mol:	523.06776
ΔH_f, kcal/mol:	-5.35
Dipole, Da:	6.26
IP(EA), eV:	-9.1(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)C2=NN3C(=O)C=C(N=C3S2)CN4CCN(CC4)C(=O)C5=CC(=CC=C5)Cl

DOS

IR

Vibrations