Geometry & MOs

Info

ID:	443783
PubChem CID:	135259985
Reduced:	FON4C10H11 (1)
Stoich.:	ABC4D10E11 (1)
Weight, g/mol:	422.106706
ΔH_f, kcal/mol:	3.76
Dipole, Da:	2.08
IP(EA), eV:	-8.94(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(2R,6S)-4-(4-chlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]methyl]benzoic acid

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)CN2N=CC(=N2)N)F

DOS

IR

Vibrations