Geometry & MOs

Info

ID:	443679
PubChem CID:	135259752
Reduced:	N3O3C26H29 (1)
Stoich.:	A3B3C26D29 (1)
Weight, g/mol:	444.10486
ΔH_f, kcal/mol:	-19.72
Dipole, Da:	7.68
IP(EA), eV:	-8.89(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(2S,6R)-4-[2-(3-bromophenyl)acetyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoic acid

Drug info:

PubChemData

Smile

C[C@@H]1CN(C[C@@H](N1CC2=CC=C(C=C2)C(=O)NO)C)CC3=C(C4=CC=CC=C4C=C3)C=O

DOS

IR

Vibrations