Geometry & MOs

Info

ID:	159533
PubChem CID:	57288425
Reduced:	N2O9C33H40 (1)
Stoich.:	A2B9C33D40 (1)
Weight, g/mol:	444.05479
ΔH_f, kcal/mol:	-301.47
Dipole, Da:	3.84
IP(EA), eV:	-9.42(-0.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[2-bromo-3-(4,4,4-trifluoro-2-methylbutyl)phenoxy]phenyl] propanoate

Drug info:

PubChemData

Smile

CC(C)C[C@@H](C(=O)[C@@H](CO)[C@H]([C@H]([C@@](C(C1=CC=CC=C1)C2=CC=CC=C2)(C(=O)ON)O)O)O)NC(=O)OCC3=CC=CC=C3

DOS

IR

Vibrations