Geometry & MOs

Info

ID:	443707
PubChem CID:	135259789
Reduced:	ClN2O3C21H23 (1)
Stoich.:	AB2C3D21E23 (1)
Weight, g/mol:	338.199428
ΔH_f, kcal/mol:	-93.38
Dipole, Da:	6.14
IP(EA), eV:	-9.09(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1CN(CC(N1CC2=CC=C(C=C2)C(=O)O)C)C(=O)C3=CC(=CC=C3)Cl

DOS

IR

Vibrations