Geometry & MOs

Info

ID:	413629
PubChem CID:	135086578
Reduced:	SCl2N2O6H20C29 (1)
Stoich.:	AB2C2D6E20F29 (1)
Weight, g/mol:	228.11503
ΔH_f, kcal/mol:	-97.48
Dipole, Da:	6.62
IP(EA), eV:	-8.71(-1.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-(4-methoxyphenyl)oct-6-en-1-yn-3-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC=CC3=C2N(C=C3COC(=O)NOC(=O)C4=C(C=C(C=C4)Cl)Cl)S(=O)(=O)C5=CC=CC=C5

DOS

IR

Vibrations