Geometry & MOs

Info

ID:	331595
PubChem CID:	127249002
Reduced:	SN2O5C23H32 (1)
Stoich.:	AB2C5D23E32 (1)
Weight, g/mol:	418.192629
ΔH_f, kcal/mol:	-180.05
Dipole, Da:	6.33
IP(EA), eV:	-8.49(-0.63)
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-propan-2-yloxyethanone

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C2(CCCN(CC2)C(=O)C(C)(C)OC)O)COC3=CC=C(C=C3)OC

DOS

IR

Vibrations