Geometry & MOs

Info

ID:	333605
PubChem CID:	127252157
Reduced:	FSO2N3C24H28 (1)
Stoich.:	ABC2D3E24F28 (1)
Weight, g/mol:	441.188626
ΔH_f, kcal/mol:	-65.9
Dipole, Da:	3.33
IP(EA), eV:	-9.01(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[5-[2-(2-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)azepan-4-ol

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C2(CCCN(CC2)CC3=CC=NC=C3)O)CCOC4=CC=C(C=C4)F

DOS

IR

Vibrations