Geometry & MOs

Info

ID:	443700
PubChem CID:	135259781
Reduced:	NOC11H14 (2)
Stoich.:	ABC11D14 (2)
Weight, g/mol:	290.163043
ΔH_f, kcal/mol:	-47.86
Dipole, Da:	5.01
IP(EA), eV:	-8.78(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H]1CN(C[C@@H](N1CC2=CC=CC=C2)C)CCC3=CC=C(C=C3)C(=O)O

DOS

IR

Vibrations