Geometry & MOs

Info

ID:	331553
PubChem CID:	127248960
Reduced:	SN2O3C23H34 (1)
Stoich.:	AB2C3D23E34 (1)
Weight, g/mol:	424.199606
ΔH_f, kcal/mol:	-107.41
Dipole, Da:	1.67
IP(EA), eV:	-8.3(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[5-[(3,4-difluorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(2,2-dimethylpropyl)azepan-4-ol

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations