Geometry & MOs

Info

ID:	81595
PubChem CID:	49854902
Reduced:	N3O4H11C14 (1)
Stoich.:	A3B4C11D14 (1)
Weight, g/mol:	467.137814
ΔH_f, kcal/mol:	-44.07
Dipole, Da:	2.51
IP(EA), eV:	-8.68(-2.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[2-(cyanomethyl)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]-2-methylpropanoic acid

Drug info:

PubChemData

Smile

C\1=CC(=O)C(=C/C1=C/2\N/C(=C/3\C=CC(=O)C(=C3)O)/NN2)O

DOS

IR

Vibrations