Geometry & MOs

Info

ID:	445731
PubChem CID:	135269160
Reduced:	ClO3N5C16H24 (1)
Stoich.:	AB3C5D16E24 (1)
Weight, g/mol:	354.028646
ΔH_f, kcal/mol:	-100.74
Dipole, Da:	5.53
IP(EA), eV:	-9.35(-0.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-chloro-7-[(4-chlorophenyl)methyl]-3-ethyl-1-hydroxypurine-2,6-dione

Drug info:

PubChemData

Smile

CN1C(C(C(=O)N(C1=O)CCOCCN)NCC2=CC=C(C=C2)Cl)N

DOS

IR

Vibrations