Geometry & MOs

Info

ID:	445713
PubChem CID:	135269052
Reduced:	O3N5C20H27 (1)
Stoich.:	A3B5C20D27 (1)
Weight, g/mol:	511.123416
ΔH_f, kcal/mol:	-7.56
Dipole, Da:	6.58
IP(EA), eV:	-8.17(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2-aminoethyl)-7-[(4-chlorocyclohexa-2,4-dien-1-yl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

Drug info:

PubChemData

Smile

CC(C)OC1=NC(=C(N1CC2=CC=CC=C2)C(=O)N(C)CCCN=O)NC=C

DOS

IR

Vibrations