Geometry & MOs

Info

ID:	81681
PubChem CID:	49855005
Reduced:	FSN4O5H21C24 (1)
Stoich.:	ABC4D5E21F24 (1)
Weight, g/mol:	422.131858
ΔH_f, kcal/mol:	-103.35
Dipole, Da:	4.26
IP(EA), eV:	-9.32(-1.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[2-[(4-chlorophenoxy)methyl]butylsulfanyl]-2-methylphenoxy]-2-methylpropanoic acid

Drug info:

PubChemData

Smile

C=CCCOC1=CC(=CC(=C1)C(=O)NC2=NC=C(S2)F)OC3=CC=C(C=C3)C4=NN=C(O4)CCO

DOS

IR

Vibrations