Geometry & MOs

Info

ID:	177104
PubChem CID:	76135370
Reduced:	ClFN2O4C21H22 (1)
Stoich.:	ABC2D4E21F22 (1)
Weight, g/mol:	418.200023
ΔH_f, kcal/mol:	-159.57
Dipole, Da:	1.13
IP(EA), eV:	-9.04(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[3-(4-benzylsulfanylbutyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

Drug info:

PubChemData

Smile

COC(=O)C(C(C1C(CNN1)C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)F)C(=O)OC

DOS

IR

Vibrations