Geometry & MOs

Info

ID:	122326
PubChem CID:	50802842
Reduced:	BrSO2N5H22C24 (1)
Stoich.:	ABC2D5E22F24 (1)
Weight, g/mol:	489.183461
ΔH_f, kcal/mol:	37.78
Dipole, Da:	6.29
IP(EA), eV:	-9.14(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C2=NN3C(=O)C=C(N=C3S2)CN4CCN(CC4)C(=O)C5=CC=C(C=C5)Br

DOS

IR

Vibrations