Geometry & MOs

Info

ID:	443726
PubChem CID:	135259858
Reduced:	O2F4N5H17C21 (1)
Stoich.:	A2B4C5D17E21 (1)
Weight, g/mol:	356.190006
ΔH_f, kcal/mol:	-154.33
Dipole, Da:	5.35
IP(EA), eV:	-9.52(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)CC(=O)NC2=NN(N=C2)CC3=CC(=C(C=C3)C#N)F)OCC(F)(F)F

DOS

IR

Vibrations