Geometry & MOs

Info

ID:	443760
PubChem CID:	135259943
Reduced:	IN2O3C21H23 (1)
Stoich.:	AB2C3D21E23 (1)
Weight, g/mol:	392.171162
ΔH_f, kcal/mol:	-62.57
Dipole, Da:	5.49
IP(EA), eV:	-9.23(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(2R,6S)-2,6-dimethyl-4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]methyl]benzoic acid

Drug info:

PubChemData

Smile

C[C@@H]1CN(C[C@@H](N1C(=O)C2=CC=CC=C2I)C)CC3=CC=C(C=C3)C(=O)O

DOS

IR

Vibrations