Geometry & MOs

Info

ID:	177959
PubChem CID:	76258698
Reduced:	FN2O3H23C24 (1)
Stoich.:	AB2C3D23E24 (1)
Weight, g/mol:	458.186201
ΔH_f, kcal/mol:	-80.13
Dipole, Da:	5.11
IP(EA), eV:	-8.43(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-butyl-8-(hydroxymethyl)-1-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methyl]-7-propyl-5H-purin-3-ium-2,6-dione

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)OC)C=CC(=O)N2CCC(=CC2)C3=CNC4=C3C=CC(=C4)F

DOS

IR

Vibrations