Geometry & MOs

Info

ID:	443705
PubChem CID:	135259787
Reduced:	ClN3O3C21H24 (1)
Stoich.:	AB3C3D21E24 (1)
Weight, g/mol:	353.173942
ΔH_f, kcal/mol:	-97.19
Dipole, Da:	6.47
IP(EA), eV:	-9.07(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(3R,5S)-3,5-dimethyl-4-(pyridine-2-carbonyl)piperazin-1-yl]methyl]benzoic acid

Drug info:

PubChemData

Smile

C[C@@H]1CN(C[C@@H](N1CC2=CC=C(C=C2)C(=O)O)C)C(=O)NC3=CC(=CC=C3)Cl

DOS

IR

Vibrations