Geometry & MOs

Info

ID:	331559
PubChem CID:	127248966
Reduced:	ClSN2O3C22H29 (1)
Stoich.:	ABC2D3E22F29 (1)
Weight, g/mol:	438.17887
ΔH_f, kcal/mol:	-118.66
Dipole, Da:	7.2
IP(EA), eV:	-8.97(-1.03)
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]-3-methylbutan-1-one

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations