Geometry & MOs

Info

ID:	443805
PubChem CID:	135260029
Reduced:	FO2N3C26H34 (1)
Stoich.:	AB2C3D26E34 (1)
Weight, g/mol:	353.173942
ΔH_f, kcal/mol:	-97.31
Dipole, Da:	5.93
IP(EA), eV:	-8.85(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H]1CN(C[C@@H](N1CC2=CC=C(C=C2)CN3CCC(C3)F)C)CC4=CC=C(C=C4)C(=O)O

DOS

IR

Vibrations