Geometry & MOs

Info

ID:

427860

PubChem CID:

135164602

Reduced:

ON2H34C52 (1)

Stoich.:

AB2C34D52 (1)

Weight, g/mol:

559.169892

ΔHf, kcal/mol:

201.09

Dipole, Da:

2.02

IP(EA), eV:

 -8.15(-0.93)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[1-[8-(2-chlorophenyl)-9-(4-fluorophenyl)purin-6-yl]piperidin-4-yl]-3-(2-fluorophenyl)urea

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC=C(C=C2)N(C3=CC=C(C=C3)C4=CC5=CC=CC=C5C=C4)C6=CC=C(C=C6)N7C8=CC=CC=C8C9=C7C=C1C2=CC=CC=C2OC1=C9

DOS

IR

Vibrations