Geometry & MOs

Info

ID:	193115
PubChem CID:	78345981
Reduced:	SN2O3H11C16 (1)
Stoich.:	AB2C3D11E16 (1)
Weight, g/mol:	363.086008
ΔH_f, kcal/mol:	26.4
Dipole, Da:	7.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.849278
Charge, e:	1

Chem-info

IUPAC name:

(2-chloro-5-methylphenyl) 2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetate

Drug info:

PubChemData

Smile

C1=CC2C(=NC(=S)N(C2=O)CC3=CC=C(C=C3)C(=O)[O-])C=C1

DOS

IR

Vibrations