Geometry & MOs

Info

ID:	70967
PubChem CID:	48414114
Reduced:	SN4O4C19H24 (1)
Stoich.:	AB4C4D19E24 (1)
Weight, g/mol:	331.139287
ΔH_f, kcal/mol:	-109.27
Dipole, Da:	9.42
IP(EA), eV:	-9.29(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]acetamide

Drug info:

PubChemData

Smile

CC1=C(C=NN1)CNC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C(=O)C

DOS

IR

Vibrations