Geometry & MOs

Info

ID:	192956
PubChem CID:	78329134
Reduced:	N2O3C21H22 (1)
Stoich.:	A2B3C21D22 (1)
Weight, g/mol:	399.133627
ΔH_f, kcal/mol:	-51.81
Dipole, Da:	4.06
IP(EA), eV:	-9.01(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

7-[(4-chlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

Drug info:

PubChemData

Smile

CC1=CC=CC2=CC(C(=O)N=C12)CN(CC3=CC=CC=C3OC)C(=O)C

DOS

IR

Vibrations