Geometry & MOs

Info

ID:	167981
PubChem CID:	74908986
Reduced:	SN2O6C21H22 (1)
Stoich.:	AB2C6D21E22 (1)
Weight, g/mol:	431.113764
ΔH_f, kcal/mol:	-164.41
Dipole, Da:	3.84
IP(EA), eV:	-8.72(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl 4-cyano-5-[[2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetyl]amino]-3-methylthiophene-2-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(C(=C(S1)NC(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC)C#N)C

DOS

IR

Vibrations