Geometry & MOs

Info

ID:	226556
PubChem CID:	87529487
Reduced:	ClN2O3H19C22 (1)
Stoich.:	AB2C3D19E22 (1)
Weight, g/mol:	224.069343
ΔH_f, kcal/mol:	-35.25
Dipole, Da:	5.78
IP(EA), eV:	-9.56(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(1E)-octa-1,7-dienyl]dithiine

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)Cl)CCN(C(=O)C2=CC=CC(=C2)C3=CC=C(C=C3)C(=O)N)O

DOS

IR

Vibrations