Geometry & MOs

Info

ID:	167905
PubChem CID:	74893897
Reduced:	NO2C8H9 (2)
Stoich.:	AB2C8D9 (2)
Weight, g/mol:	437.150419
ΔH_f, kcal/mol:	-122.4
Dipole, Da:	2.46
IP(EA), eV:	-8.96(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-chloro-N-[2-[[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]amino]ethyl]propanamide

Drug info:

PubChemData

Smile

COC1=CC2=C(C=C1)N=CC(C2=O)C(=O)NCC3CCCO3

DOS

IR

Vibrations