Geometry & MOs

Info

ID:	401887
PubChem CID:	135053207
Reduced:	SN2Cl4O8C22H24 (1)
Stoich.:	AB2C4D8E22F24 (1)
Weight, g/mol:	218.094294
ΔH_f, kcal/mol:	48.83
Dipole, Da:	14.64
IP(EA), eV:	-9.37(-3.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3E)-3-(hydroxymethylidene)-2-propylchromen-4-one

Drug info:

PubChemData

Smile

C[N+](=C/C=C(/S/C(=C/C=[N+](C)C)/C1=CC=C(C=C1)Cl)\C2=CC=C(C=C2)Cl)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O

DOS

IR

Vibrations