Geometry & MOs

Info

ID:	443688
PubChem CID:	135259768
Reduced:	N2O3C29H36 (1)
Stoich.:	A2B3C29D36 (1)
Weight, g/mol:	352.215078
ΔH_f, kcal/mol:	-102.5
Dipole, Da:	6.96
IP(EA), eV:	-8.97(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[1-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]ethyl]benzoic acid

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations