Geometry & MOs

Info

ID:	443730
PubChem CID:	135259865
Reduced:	ClN2O2F3C22H24 (1)
Stoich.:	AB2C2D3E22F24 (1)
Weight, g/mol:	434.220557
ΔH_f, kcal/mol:	-214.16
Dipole, Da:	4.13
IP(EA), eV:	-9.17(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(2S,6R)-4-[2-(3,6-dihydro-2H-pyran-4-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoic acid

Drug info:

PubChemData

Smile

C[C@@H]1CN(C[C@@H](N1CC2=C(C(=CC=C2)Cl)C(F)(F)F)C)CC3=CC=C(C=C3)C(=O)O

DOS

IR

Vibrations