Geometry & MOs

Info

ID:	443765
PubChem CID:	135259951
Reduced:	IN2O3C21H23 (1)
Stoich.:	AB2C3D21E23 (1)
Weight, g/mol:	464.278741
ΔH_f, kcal/mol:	-67.62
Dipole, Da:	6.91
IP(EA), eV:	-8.96(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(3R,5S)-3,5-dimethyl-4-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]piperazin-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)C(=O)C3=CC=CC=C3I

DOS

IR

Vibrations