Geometry & MOs

Info

ID:	335475
PubChem CID:	127254337
Reduced:	OSF3N5H10C14 (1)
Stoich.:	ABC3D5E10F14 (1)
Weight, g/mol:	612.231055
ΔH_f, kcal/mol:	-54.85
Dipole, Da:	9.8
IP(EA), eV:	-9.49(-1.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[8-[4-(2,3-dihydroxypropyl)piperazin-1-yl]-3,7-dimethyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride

Drug info:

PubChemData

Smile

CC1=C(SC(=C1C(=O)NC2=CC(=C(C(=C2)F)F)F)N3C=NN=N3)C

DOS

IR

Vibrations