Geometry & MOs

Info

ID:	448962
PubChem CID:	135294840
Reduced:	F2O2N3C28H33 (1)
Stoich.:	A2B2C3D28E33 (1)
Weight, g/mol:	585.16524
ΔH_f, kcal/mol:	-69.41
Dipole, Da:	3.24
IP(EA), eV:	-8.72(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[3-(4-tert-butylphenyl)-1-[(4-fluoro-4-iodocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

Drug info:

PubChemData

Smile

CC(=C(C1=CC2=C(C(=CN2CC3CCC(CC3)(F)F)C4CC=C5COOCC5=C4)N=C1)C(=N)C)C

DOS

IR

Vibrations