Geometry & MOs

Info

ID:	443714
PubChem CID:	135259811
Reduced:	N2O3C25H28 (1)
Stoich.:	A2B3C25D28 (1)
Weight, g/mol:	429.205242
ΔH_f, kcal/mol:	-50.71
Dipole, Da:	6.45
IP(EA), eV:	-8.85(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(2S,6R)-2,6-dimethyl-4-(3-pyridin-3-ylbenzoyl)piperazin-1-yl]methyl]benzoic acid

Drug info:

PubChemData

Smile

C[C@@H]1CN(C[C@@H](N1CC2=CC=CC=C2C3=CC=CO3)C)CC4=CC=C(C=C4)C(=O)O

DOS

IR

Vibrations