Geometry & MOs

Info

ID:	440992
PubChem CID:	135232601
Reduced:	Cl2O3N6H12C20 (1)
Stoich.:	A2B3C6D12E20 (1)
Weight, g/mol:	174.035065
ΔH_f, kcal/mol:	46.32
Dipole, Da:	2.99
IP(EA), eV:	-8.67(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-methyl-1-oxa-2lambda6-thiacyclooct-5-yne 2,2-dioxide

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)N/N=C/2\C=CC3=C(C2=O)C=CC(=C3)NC4=NC(=NC(=N4)Cl)Cl)OC=O

DOS

IR

Vibrations