Geometry & MOs

Info

ID:	84000
PubChem CID:	49863131
Reduced:	SO4N10C30H44 (1)
Stoich.:	AB4C10D30E44 (1)
Weight, g/mol:	346.117824
ΔH_f, kcal/mol:	-49.97
Dipole, Da:	2.31
IP(EA), eV:	-8.52(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-methoxy-N-(8-pyridin-3-yl-7H-purin-6-yl)benzamide

Drug info:

PubChemData

Smile

CCCNC1COCCN1C2=NC(=NC(=N2)NC3=NC(=CC(=N3)SC)C4=CC(=C(C=C4)OC)OC)N5CCOCC5NCCC

DOS

IR

Vibrations