Geometry & MOs

Info

ID:	165907
PubChem CID:	74612429
Reduced:	SO3N6C21H23 (1)
Stoich.:	AB3C6D21E23 (1)
Weight, g/mol:	438.14741
ΔH_f, kcal/mol:	21.49
Dipole, Da:	3.9
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.998241
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-4aH-thieno[3,2-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=NOC(=N2)CN3CC[NH+](CC3)CC4=NC(=O)C5C(=N4)C=CS5

DOS

IR

Vibrations