Geometry & MOs

Info

ID:	443729
PubChem CID:	135259862
Reduced:	OF2N7H21C22 (1)
Stoich.:	AB2C7D21E22 (1)
Weight, g/mol:	440.14784
ΔH_f, kcal/mol:	-5.81
Dipole, Da:	3.48
IP(EA), eV:	-8.94(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(3S,5R)-4-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)CN2N=CC(=N2)NC(=O)CC3=CN=C(C=C3)N4CCC(C4)(F)F)C#N

DOS

IR

Vibrations