Geometry & MOs

Info

ID:	443712
PubChem CID:	135259803
Reduced:	FN2O2C21H25 (1)
Stoich.:	AB2C2D21E25 (1)
Weight, g/mol:	318.230728
ΔH_f, kcal/mol:	-91.48
Dipole, Da:	5.94
IP(EA), eV:	-8.97(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(3R,5S)-3,5-dimethyl-4-(3-methylbutyl)piperazin-1-yl]methyl]benzoic acid

Drug info:

PubChemData

Smile

C[C@@H]1CN(C[C@@H](N1CC2=CC(=CC=C2)F)C)CC3=CC=C(C=C3)C(=O)O

DOS

IR

Vibrations