Geometry & MOs

Info

ID:	230273
PubChem CID:	87570554
Reduced:	NO4C9H18 (1)
Stoich.:	AB4C9D18 (1)
Weight, g/mol:	513.179679
ΔH_f, kcal/mol:	-170.49
Dipole, Da:	4.9
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755721
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-benzyl-3-[(3R,4R)-3,4-dimethyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]-2-methylpropanoic acid

Drug info:

PubChemData

Smile

CC[C@](C(=O)O)([N+](C)(C)C)OC(=O)C

DOS

IR

Vibrations