Geometry & MOs

Info

ID:	358686
PubChem CID:	127296476
Reduced:	OSN5H19C20 (1)
Stoich.:	ABC5D19E20 (1)
Weight, g/mol:	366.144038
ΔH_f, kcal/mol:	79.45
Dipole, Da:	4.12
IP(EA), eV:	-8.71(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

Drug info:

PubChemData

Smile

C1CC2=C(C1)SC3=NC=NC(=C23)N4CCN(CC4)C5=NC6=CC=CC=C6O5

DOS

IR

Vibrations