Geometry & MOs

Info

ID:	443748
PubChem CID:	135259905
Reduced:	ClN2O3C22H25 (1)
Stoich.:	AB2C3D22E25 (1)
Weight, g/mol:	328.178693
ΔH_f, kcal/mol:	-93.07
Dipole, Da:	4.2
IP(EA), eV:	-9.36(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(3R,5S)-4-(furan-2-ylmethyl)-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations