Geometry & MOs

Info

ID:	443711
PubChem CID:	135259800
Reduced:	FO2N3C26H34 (1)
Stoich.:	AB2C3D26E34 (1)
Weight, g/mol:	356.190006
ΔH_f, kcal/mol:	-97.43
Dipole, Da:	5.87
IP(EA), eV:	-8.87(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H]1CN(C[C@@H](N1CC2=CC=CC(=C2)CN3CCC(C3)F)C)CC4=CC=C(C=C4)C(=O)O

DOS

IR

Vibrations