Geometry & MOs

Info

ID:	128049
PubChem CID:	51028732
Reduced:	NO4C16H16 (1)
Stoich.:	AB4C16D16 (1)
Weight, g/mol:	368.171162
ΔH_f, kcal/mol:	-94.01
Dipole, Da:	1.97
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755871
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]acetamide

Drug info:

PubChemData

Smile

C1[C@H]2C=C[C@@H]1[C@@H]([C@@H]2C(=O)[O-])NC(=O)OCC3=CC=CC=C3

DOS

IR

Vibrations