Geometry & MOs

Info

ID:	223761
PubChem CID:	85335537
Reduced:	OSF3N5C28H28 (1)
Stoich.:	ABC3D5E28F28 (1)
Weight, g/mol:	539.165698
ΔH_f, kcal/mol:	-93.72
Dipole, Da:	1.99
IP(EA), eV:	-8.66(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-(4-chlorophenyl)sulfonyl-6-(2-fluorophenyl)piperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate

Drug info:

PubChemData

Smile

C1CN(CCN1CCCN2C(SC(=CC3=CC=CC=C3)C2=O)C4=CC(=CC=C4)C(F)(F)F)C5=NC=CC=N5

DOS

IR

Vibrations