Geometry & MOs

Info

ID:	85734
PubChem CID:	49878604
Reduced:	SO3N6C20H28 (1)
Stoich.:	AB3C6D20E28 (1)
Weight, g/mol:	300.206245
ΔH_f, kcal/mol:	-51.74
Dipole, Da:	4.51
IP(EA), eV:	-9.93(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(4-ethylpiperazin-1-yl)-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepine

Drug info:

PubChemData

Smile

C1CCC(CC1)NS(=O)(=O)C2=CC=CC=C2C3=NN=NN3CC(=O)NC4CCCC4

DOS

IR

Vibrations