Geometry & MOs

Info

ID:	331556
PubChem CID:	127248963
Reduced:	ClSN2O3C21H27 (1)
Stoich.:	ABC2D3E21F27 (1)
Weight, g/mol:	424.16322
ΔH_f, kcal/mol:	-115.06
Dipole, Da:	3.95
IP(EA), eV:	-9.09(-0.82)
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-methylpropan-1-one

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations