Geometry & MOs

Info

ID:	193182
PubChem CID:	78353606
Reduced:	SO3N5C17H19 (1)
Stoich.:	AB3C5D17E19 (1)
Weight, g/mol:	408.12387
ΔH_f, kcal/mol:	22.83
Dipole, Da:	9.03
IP(EA), eV:	-8.62(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-[(2-chloro-6-fluorophenyl)methyl]-3,7-dimethyl-8-morpholin-4-ium-4-ylidene-5H-purine-2,6-dione

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)[N+](=O)[O-])NC(=O)CSC2NCNN2C3=CC=CC=C3

DOS

IR

Vibrations