Geometry & MOs

Info

ID:	443747
PubChem CID:	135259904
Reduced:	O2F3N5H22C24 (1)
Stoich.:	A2B3C5D22E24 (1)
Weight, g/mol:	400.15537
ΔH_f, kcal/mol:	-95.97
Dipole, Da:	8.6
IP(EA), eV:	-9.23(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C1CC(C1)(F)F)OC2=CC=C(C=C2)CC(=O)NC3=NN(N=C3)CC4=CC(=C(C=C4)C#N)F

DOS

IR

Vibrations