Geometry & MOs

Info

ID:	136807
PubChem CID:	52104507
Reduced:	ON2C8H10 (2)
Stoich.:	AB2C8D10 (2)
Weight, g/mol:	332.20865
ΔH_f, kcal/mol:	-4.3
Dipole, Da:	3.33
IP(EA), eV:	-9.64(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-(4-ethylpiperazin-4-ium-1-yl)-6-[[(2S)-oxolan-2-yl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one

Drug info:

PubChemData

Smile

CCCC1=NOC(=N1)[C@@H]2CCCN(C2)C(=O)C3=CC=CC=N3

DOS

IR

Vibrations