Geometry & MOs

Info

ID:	192829
PubChem CID:	78317498
Reduced:	Cl2O3N4H17C20 (1)
Stoich.:	A2B3C4D17E20 (1)
Weight, g/mol:	394.079245
ΔH_f, kcal/mol:	-31.81
Dipole, Da:	3.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.812010
Charge, e:	0

Chem-info

IUPAC name:

N-(2-chloro-5-nitrophenyl)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetamide

Drug info:

PubChemData

Smile

CN1C2=NC(=[N+](C2C(=O)N(C1=O)C)CC3=C(C=CC=C3Cl)Cl)OC4=CC=CC=C4

DOS

IR

Vibrations