Geometry & MOs

Info

ID:	331567
PubChem CID:	127248974
Reduced:	SN2O5C21H28 (1)
Stoich.:	AB2C5D21E28 (1)
Weight, g/mol:	426.142485
ΔH_f, kcal/mol:	-167.94
Dipole, Da:	6.47
IP(EA), eV:	-8.49(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[5-[(3,4-difluorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-2-methoxyethanone

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations