Geometry & MOs

Info

ID:	190183
PubChem CID:	77963500
Reduced:	F2O4N7C39H45 (1)
Stoich.:	A2B4C7D39E45 (1)
Weight, g/mol:	421.158841
ΔH_f, kcal/mol:	-130.36
Dipole, Da:	5.48
IP(EA), eV:	-7.94(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-[6-[[8-(2,3-difluorophenyl)-7H-purin-1-ium-1-yl]methyl]diazinan-3-ylidene]cyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

CCOC(C)C(C)N1C=CN(C1=O)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5CC(OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F

DOS

IR

Vibrations