Geometry & MOs

Info

ID:	314632
PubChem CID:	126622529
Reduced:	NO6C13H15 (1)
Stoich.:	AB6C13D15 (1)
Weight, g/mol:	548.189607
ΔH_f, kcal/mol:	-156.04
Dipole, Da:	6.19
IP(EA), eV:	-9.84(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-[[9-[(4-methoxyphenyl)methyl]-8-methyl-2-[6-(trifluoromethyl)pyridin-2-yl]purin-6-yl]amino]pyridin-2-yl]acetamide

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)OC2COC3[C@@H]2OC[C@H]3O)[N+](=O)[O-]

DOS

IR

Vibrations