Geometry & MOs

Info

ID:	331507
PubChem CID:	127248914
Reduced:	SN2O3C24H36 (1)
Stoich.:	AB2C3D24E36 (1)
Weight, g/mol:	436.195127
ΔH_f, kcal/mol:	-112.7
Dipole, Da:	2.69
IP(EA), eV:	-8.38(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[5-[2-(2-chlorophenoxy)ethyl]-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)CCOC3=CC=C(C=C3)OC

DOS

IR

Vibrations