Geometry & MOs

Info

ID:	443750
PubChem CID:	135259911
Reduced:	FN2O2C11H11 (2)
Stoich.:	AB2C2D11E11 (2)
Weight, g/mol:	318.230728
ΔH_f, kcal/mol:	-121.39
Dipole, Da:	2.53
IP(EA), eV:	-9.11(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(2R,6S)-2,6-dimethyl-4-(3-methylbutyl)piperazin-1-yl]methyl]benzoic acid

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1F)CN2N=CC(=N2)NC(=O)CC3=CC=C(C=C3)OCC4COC4)F

DOS

IR

Vibrations