Geometry & MOs

Info

ID:	331593
PubChem CID:	127249000
Reduced:	ClSN2O3C23H29 (1)
Stoich.:	ABC2D3E23F29 (1)
Weight, g/mol:	429.154469
ΔH_f, kcal/mol:	-85.83
Dipole, Da:	3.27
IP(EA), eV:	-8.75(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C2(CCCN(CC2)CC3=CCCOC3)O)COC4=CC=C(C=C4)Cl

DOS

IR

Vibrations