Geometry & MOs

Info

ID:	192426
PubChem CID:	78267348
Reduced:	ClISO2N5H9C16 (1)
Stoich.:	ABCD2E5F9G16 (1)
Weight, g/mol:	416.077713
ΔH_f, kcal/mol:	96.5
Dipole, Da:	7.67
IP(EA), eV:	-9.05(-2.99)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-(1,3-dimethyl-2,6-dioxopurin-3-ium-8-yl)sulfanyl-N-[(4-nitrophenyl)methylideneamino]acetamide

Drug info:

PubChemData

Smile

CSC1=NC=C(C(=N1)C(=O)C(C#N)C2=NC(=O)C3=CC(C=CC3=N2)I)Cl

DOS

IR

Vibrations