Geometry & MOs

Info

ID:	44151
PubChem CID:	10501211
Reduced:	BrO3C20H33 (1)
Stoich.:	AB3C20D33 (1)
Weight, g/mol:	401.090864
ΔH_f, kcal/mol:	-178.98
Dipole, Da:	3.04
IP(EA), eV:	-9.6(-0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (2R,3R)-3-(2-amino-5-methylphenyl)sulfanyl-2-hydroxy-3-[4-(trifluoromethoxy)phenyl]propanoate

Drug info:

PubChemData

Smile

C[C@@H]1CC[C@H]([C@@]2(C1)O[C@H]3C[C@H](C(=C[C@H]3O2)Br)OC(C)(C)C)C(C)C

DOS

IR

Vibrations