Geometry & MOs

Info

ID:	333649
PubChem CID:	127252201
Reduced:	O2F3N4C22H23 (1)
Stoich.:	A2B3C4D22E23 (1)
Weight, g/mol:	409.182398
ΔH_f, kcal/mol:	-146.42
Dipole, Da:	3.08
IP(EA), eV:	-8.86(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1COC(CN1CC2=CN=CC=C2)C3=NNC(=C3)CCOC4=CC=CC(=C4)C(F)(F)F

DOS

IR

Vibrations