Geometry & MOs

Info

ID:	331562
PubChem CID:	127248969
Reduced:	SN2O4C21H28 (1)
Stoich.:	AB2C4D21E28 (1)
Weight, g/mol:	408.127441
ΔH_f, kcal/mol:	-141.33
Dipole, Da:	3.42
IP(EA), eV:	-8.36(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[5-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]propan-1-one

Drug info:

PubChemData

Smile

CCC(=O)N1CCCC(CC1)(C2=NC(=C(S2)COC3=CC=C(C=C3)OC)C)O

DOS

IR

Vibrations