Geometry & MOs

Info

ID:	191942
PubChem CID:	78207107
Reduced:	N2O3C9H13 (1)
Stoich.:	A2B3C9D13 (1)
Weight, g/mol:	339.146203
ΔH_f, kcal/mol:	-118.65
Dipole, Da:	3.78
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.873198
Charge, e:	0

Chem-info

IUPAC name:

7-(3-chlorobut-2-enyl)-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione

Drug info:

PubChemData

Smile

CC(=C1C(=O)N(C(=O)[N+](=C1O)C)C)C

DOS

IR

Vibrations