Geometry & MOs

Info

ID:	224002
PubChem CID:	85336785
Reduced:	SN4O7C18H26 (1)
Stoich.:	AB4C7D18E26 (1)
Weight, g/mol:	443.206973
ΔH_f, kcal/mol:	-255.75
Dipole, Da:	9.18
IP(EA), eV:	-9.77(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3-benzyl-2,6-dioxo-8-piperazin-1-yl-4,5-dihydropurin-7-yl)methyl]benzonitrile

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)S(=O)(=O)NC(CCCCN2CCC(=O)NC2=O)CC(=O)NO

DOS

IR

Vibrations