Geometry & MOs

Info

ID:	160000
PubChem CID:	57304367
Reduced:	N3O3F9H22C24 (1)
Stoich.:	A3B3C9D22E24 (1)
Weight, g/mol:	216.001178
ΔH_f, kcal/mol:	-583.89
Dipole, Da:	6.04
IP(EA), eV:	-9.53(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-chloro-3-(2-sulfanylphenyl)propanoic acid

Drug info:

PubChemData

Smile

CCOC(=O)N1C(CC(C2=C1C=C(C=C2)C(F)(F)F)N(CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C(=O)N)C

DOS

IR

Vibrations