Geometry & MOs

Info

ID:	333608
PubChem CID:	127252160
Reduced:	ON2C11H12 (2)
Stoich.:	AB2C11D12 (2)
Weight, g/mol:	441.188626
ΔH_f, kcal/mol:	29.85
Dipole, Da:	4.54
IP(EA), eV:	-9.39(-0.45)
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-2-ylmethyl)azepan-4-ol

Drug info:

PubChemData

Smile

CNC(=O)C1(CCN(C1)CC2=CN=CC=C2)CC3=CC(=NO3)C4=CC=CC=C4

DOS

IR

Vibrations