Geometry & MOs

Info

ID:	443691
PubChem CID:	135259771
Reduced:	ClN2O3C21H23 (1)
Stoich.:	AB2C3D21E23 (1)
Weight, g/mol:	430.08921
ΔH_f, kcal/mol:	-93.51
Dipole, Da:	7.99
IP(EA), eV:	-8.98(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(3R,5S)-4-(4-bromobenzoyl)-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=C3Cl

DOS

IR

Vibrations