Geometry & MOs

Info

ID:	445767
PubChem CID:	135269392
Reduced:	F3N4O5C18H19 (1)
Stoich.:	A3B4C5D18E19 (1)
Weight, g/mol:	450.206719
ΔH_f, kcal/mol:	-309.19
Dipole, Da:	1.96
IP(EA), eV:	-9.1(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[(4-methoxyphenyl)methyl]-3-methyl-2-methylidenepurin-6-one

Drug info:

PubChemData

Smile

CN1C2=C(C(=O)N(C1=O)CCCOC)NC(=N2)OCC3=CC(=CC=C3)OC(F)(F)F

DOS

IR

Vibrations