Geometry & MOs

Info

ID:	331543
PubChem CID:	127248950
Reduced:	SN2O3C24H32 (1)
Stoich.:	AB2C3D24E32 (1)
Weight, g/mol:	443.17012
ΔH_f, kcal/mol:	-85.24
Dipole, Da:	2.33
IP(EA), eV:	-8.79(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-methyl-5-(2-phenoxyethyl)-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)CCOC4=CC=CC=C4

DOS

IR

Vibrations