Geometry & MOs

Info

ID:	191913
PubChem CID:	78200231
Reduced:	ClNOH16C17 (1)
Stoich.:	ABCD16E17 (1)
Weight, g/mol:	406.185235
ΔH_f, kcal/mol:	5.54
Dipole, Da:	1.97
IP(EA), eV:	-9.28(-1.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

9-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,3,4,5-tetrahydro-1H-purin-6-one

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC2=C(C=C1)C(=O)C3=CC=CC(C3=N2)Cl

DOS

IR

Vibrations