Geometry & MOs

Info

ID:	443722
PubChem CID:	135259849
Reduced:	NO2C12H13 (2)
Stoich.:	AB2C12D13 (2)
Weight, g/mol:	353.173942
ΔH_f, kcal/mol:	-97.95
Dipole, Da:	4.82
IP(EA), eV:	-9.1(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(2S,6R)-2,6-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=C/C(=O)O)C)C(=O)C3=CC=CC(=C3)C=O

DOS

IR

Vibrations