Geometry & MOs

Info

ID:	331551
PubChem CID:	127248958
Reduced:	SN2O3C24H26 (1)
Stoich.:	AB2C3D24E26 (1)
Weight, g/mol:	438.197714
ΔH_f, kcal/mol:	-58.39
Dipole, Da:	6.17
IP(EA), eV:	-9.04(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C2(CCCN(CC2)C(=O)C3=CC=CC=C3)O)COC4=CC=CC=C4

DOS

IR

Vibrations