Geometry & MOs

Info

ID:	443716
PubChem CID:	135259826
Reduced:	N2O3C26H32 (1)
Stoich.:	A2B3C26D32 (1)
Weight, g/mol:	248.152478
ΔH_f, kcal/mol:	-77.41
Dipole, Da:	8.59
IP(EA), eV:	-8.86(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(3S,5R)-3,5-dimethylpiperazin-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)CC3=CC=CC=C3C4=CCOCC4

DOS

IR

Vibrations