Geometry & MOs

Info

ID:	448407
PubChem CID:	135290698
Reduced:	ON3C12H13 (1)
Stoich.:	AB3C12D13 (1)
Weight, g/mol:	244.132411
ΔH_f, kcal/mol:	51.87
Dipole, Da:	5.49
IP(EA), eV:	-8.78(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-ethynyl-2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine

Drug info:

PubChemData

Smile

CN1CCN(CC1=O)C2=NC=C(C=C2)C#C

DOS

IR

Vibrations