Geometry & MOs

Info

ID:	443798
PubChem CID:	135260009
Reduced:	N2O4C21H24 (1)
Stoich.:	A2B4C21D24 (1)
Weight, g/mol:	415.225977
ΔH_f, kcal/mol:	-94.88
Dipole, Da:	3.89
IP(EA), eV:	-9.31(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(3S,5R)-3,5-dimethyl-4-[(2-pyridin-4-ylphenyl)methyl]piperazin-1-yl]methyl]benzoic acid

Drug info:

PubChemData

Smile

C[C@@H]1CN(C[C@@H](N1C(=O)C2=CC=CO2)C)CC3=CC=C(C=C3)/C=C/C(=O)O

DOS

IR

Vibrations