Geometry & MOs

Info

ID:	71642
PubChem CID:	48415148
Reduced:	N3O5C18H21 (1)
Stoich.:	A3B5C18D21 (1)
Weight, g/mol:	358.175339
ΔH_f, kcal/mol:	-58.65
Dipole, Da:	4.9
IP(EA), eV:	-9.19(-1.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-(4-but-3-ynylpiperazin-1-yl)-2-oxoethyl]-3,7-dimethylpurine-2,6-dione

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC(=CC(=C1)C(=O)N2CCN(CC2)CCC#C)[N+](=O)[O-]

DOS

IR

Vibrations