Geometry & MOs

Info

ID:	325007
PubChem CID:	126679192
Reduced:	ClF2N5H8C12 (1)
Stoich.:	AB2C5D8E12 (1)
Weight, g/mol:	790.291167
ΔH_f, kcal/mol:	12.55
Dipole, Da:	4.09
IP(EA), eV:	-9.08(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[9-[6-[[chloro-(4-ethylpiperazin-1-yl)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]benzamide

Drug info:

PubChemData

Smile

C1=CC(=C(C(=C1F)CC2=CC(=NC3=NNN=C23)N)F)Cl

DOS

IR

Vibrations