Geometry & MOs

Info

ID:	427228
PubChem CID:	135156276
Reduced:	OSN3H23C24 (1)
Stoich.:	ABC3D23E24 (1)
Weight, g/mol:	575.140342
ΔH_f, kcal/mol:	62.79
Dipole, Da:	4.96
IP(EA), eV:	-9.07(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC=C(C=C1)C2=C(C(=O)N3C(=CCSC3=N2)C4=CCCC=C4)C#N

DOS

IR

Vibrations