Geometry & MOs

Info

ID:	189959
PubChem CID:	77932582
Reduced:	SF3N5O5C36H46 (1)
Stoich.:	AB3C5D5E36F46 (1)
Weight, g/mol:	387.230411
ΔH_f, kcal/mol:	-351.75
Dipole, Da:	8.45
IP(EA), eV:	-8.62(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[2-[3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]sulfonylethyl]piperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

CC1=C(C=CC2=C1N=C(C=C2OC3CC(N(C3)C(=O)C(CC(=O)N4CCC(CC4)C(F)(F)F)C(C)(C)C)C(=O)N)C5=NC(=CS5)C(C)C)OC

DOS

IR

Vibrations