Geometry & MOs

Info

ID:	133275
PubChem CID:	51502529
Reduced:	ClOSF2N3H11C16 (1)
Stoich.:	ABCD2E3F11G16 (1)
Weight, g/mol:	365.247855
ΔH_f, kcal/mol:	-22.04
Dipole, Da:	8.6
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.895409
Charge, e:	2

Chem-info

IUPAC name:

N-[2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-ium-1-yl]ethyl]-2-piperidin-1-ium-1-ylacetamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)Cl)N2C(=NN=C2[S-])CC3=CC(=CC(=C3)F)F

DOS

IR

Vibrations