Geometry & MOs

Info

ID:	33551
PubChem CID:	7886948
Reduced:	ClO7C20H21 (1)
Stoich.:	AB7C20D21 (1)
Weight, g/mol:	321.114713
ΔH_f, kcal/mol:	-229.52
Dipole, Da:	4.54
IP(EA), eV:	-8.52(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2,5-dimethoxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C=C1Cl)C(=O)OCC(=O)C2=C(C=CC(=C2)OC)OC)OC

DOS

IR

Vibrations