Geometry & MOs

Info

ID:	443789
PubChem CID:	135259993
Reduced:	OF2N7H19C21 (1)
Stoich.:	AB2C7D19E21 (1)
Weight, g/mol:	418.236876
ΔH_f, kcal/mol:	1.16
Dipole, Da:	7.34
IP(EA), eV:	-8.74(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(2S,6R)-2,6-dimethyl-4-[[2-(2-methylimidazol-1-yl)phenyl]methyl]piperazin-1-yl]methyl]benzoic acid

Drug info:

PubChemData

Smile

C1CN(CC1(F)F)C2=NC=C(C=C2)CC(=O)NC3=NN(N=C3)CC4=CC=C(C=C4)C#N

DOS

IR

Vibrations