Geometry & MOs

Info

ID:	193123
PubChem CID:	78347244
Reduced:	FN2O6C31H37 (1)
Stoich.:	AB2C6D31E37 (1)
Weight, g/mol:	421.06238
ΔH_f, kcal/mol:	-255.66
Dipole, Da:	2.07
IP(EA), eV:	-9.32(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

8-[2-[(4-bromophenyl)methylidene]hydrazinyl]-7-(2-hydroxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

Drug info:

PubChemData

Smile

COCCCN(CC(=O)N(CC1=CC=C(C=C1)F)CC2=COC3CCCCC3C2=O)C(=O)C4=CC(=CC=C4)OC

DOS

IR

Vibrations