Geometry & MOs

Info

ID:	443738
PubChem CID:	135259880
Reduced:	O3N4C27H36 (1)
Stoich.:	A3B4C27D36 (1)
Weight, g/mol:	418.189257
ΔH_f, kcal/mol:	-80.23
Dipole, Da:	4.45
IP(EA), eV:	-8.51(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(2S,6R)-4-[2-(furan-2-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoic acid

Drug info:

PubChemData

Smile

C[C@@H]1CN(C[C@@H](N1C(=O)C2=CC=CC(=C2)CN3CCN(CC3)C)C)CC4=CC=C(C=C4)C(=O)O

DOS

IR

Vibrations