Geometry & MOs

Info

ID:	167296
PubChem CID:	74805607
Reduced:	FN2O5C24H27 (1)
Stoich.:	AB2C5D24E27 (1)
Weight, g/mol:	400.218449
ΔH_f, kcal/mol:	-228.0
Dipole, Da:	3.23
IP(EA), eV:	-9.05(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

1-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-3-[3-(thiomorpholin-4-ium-4-ylmethyl)phenoxy]propan-2-ol

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)CC2(CCC(=O)N2)CCC(=O)NC(C3=CC=CC=C3)C(=O)OC)F

DOS

IR

Vibrations