Geometry & MOs

Info

ID:	164707
PubChem CID:	74442056
Reduced:	SBr2N3O4C15H19 (1)
Stoich.:	AB2C3D4E15F19 (1)
Weight, g/mol:	379.118849
ΔH_f, kcal/mol:	-111.68
Dipole, Da:	1.96
IP(EA), eV:	-8.79(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)ethyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate

Drug info:

PubChemData

Smile

COC(=O)C1C2CC(CCC2NN1)NS(=O)(=O)C3=C(C=CC(=C3)Br)Br

DOS

IR

Vibrations