Geometry & MOs

Info

ID:	149182
PubChem CID:	53788854
Reduced:	SO4N7C29H37 (1)
Stoich.:	AB4C7D29E37 (1)
Weight, g/mol:	261.060135
ΔH_f, kcal/mol:	-48.19
Dipole, Da:	9.02
IP(EA), eV:	-8.26(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-fluoro-5-(3-fluorophenoxy)phenyl]-2-hydroxyacetonitrile

Drug info:

PubChemData

Smile

C1C[C@H](N(C1)C(=O)[C@@H](CC2=CC=CC=C2)N(CC3CCN(CC3)C=NNC#N)S(=O)(=O)CC4=CC=CC=C4)C(=O)N

DOS

IR

Vibrations