Geometry & MOs

Info

ID:	150514
PubChem CID:	53790207
Reduced:	NSO5C12H13 (1)
Stoich.:	ABC5D12E13 (1)
Weight, g/mol:	434.189338
ΔH_f, kcal/mol:	-111.81
Dipole, Da:	6.02
IP(EA), eV:	-8.96(-1.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-[4-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]but-1-enyl]phenyl]propanoic acid

Drug info:

PubChemData

Smile

C1CSCCC1OC(=O)OC2=CC=C(C=C2)[N+](=O)[O-]

DOS

IR

Vibrations