Geometry & MOs

Info

ID:	331578
PubChem CID:	127248985
Reduced:	SN3O4C23H31 (1)
Stoich.:	AB3C4D23E31 (1)
Weight, g/mol:	443.224263
ΔH_f, kcal/mol:	-131.58
Dipole, Da:	3.87
IP(EA), eV:	-8.93(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-hydroxy-4-[4-methyl-5-(phenoxymethyl)-1,3-thiazol-2-yl]azepan-1-yl]-2-piperidin-1-ylethanone

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C2(CCCN(CC2)C(=O)CN3CCOCC3)O)COC4=CC=CC=C4

DOS

IR

Vibrations