Geometry & MOs

Info

ID:	443744
PubChem CID:	135259894
Reduced:	FN3O3C22H26 (1)
Stoich.:	AB3C3D22E26 (1)
Weight, g/mol:	453.24277
ΔH_f, kcal/mol:	-138.27
Dipole, Da:	5.96
IP(EA), eV:	-9.17(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(3R,5S)-4-[4-[(3-fluoropyrrolidin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid

Drug info:

PubChemData

Smile

C[C@@H]1CN(C[C@@H](N1C(=O)NCC2=CC(=CC=C2)F)C)CC3=CC=C(C=C3)C(=O)O

DOS

IR

Vibrations