Geometry & MOs

Info

ID:	166459
PubChem CID:	74691579
Reduced:	Cl2N2O3H13C19 (1)
Stoich.:	A2B2C3D13E19 (1)
Weight, g/mol:	408.06302
ΔH_f, kcal/mol:	31.78
Dipole, Da:	24.24
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.342511
Charge, e:	1

Chem-info

IUPAC name:

1-[[3-(2,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NN=CC2=CC=C(O2)C3=CC(=C(C=C3)Cl)C(=O)[O-])Cl

DOS

IR

Vibrations