Geometry & MOs

Info

ID:	150797
PubChem CID:	53790493
Reduced:	SN3O5C13H21 (1)
Stoich.:	AB3C5D13E21 (1)
Weight, g/mol:	433.220578
ΔH_f, kcal/mol:	-236.08
Dipole, Da:	5.71
IP(EA), eV:	-9.15(-0.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-[2-fluoro-4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]benzonitrile

Drug info:

PubChemData

Smile

C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)N[C@@H](CO)C(=O)O)NC(=O)N2

DOS

IR

Vibrations