Geometry & MOs

Info

ID:	166591
PubChem CID:	74713032
Reduced:	SN3O3H15C16 (1)
Stoich.:	AB3C3D15E16 (1)
Weight, g/mol:	384.167179
ΔH_f, kcal/mol:	-38.51
Dipole, Da:	4.51
IP(EA), eV:	-9.16(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

N-[4-[2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetyl]phenyl]-2-methylpropanamide

Drug info:

PubChemData

Smile

C1CC2=NC(=C(C(C2C(=O)C1)C3=CC=CO3)C#N)SCC(=O)N

DOS

IR

Vibrations