Geometry & MOs

Info

ID:	170353
PubChem CID:	75220298
Reduced:	CuS2N4O4C19H28 (1)
Stoich.:	AB2C4D4E19F28 (1)
Weight, g/mol:	373.97092
ΔH_f, kcal/mol:	-71.01
Dipole, Da:	12.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.821101
Charge, e:	0

Chem-info

IUPAC name:

3-(2-bromophenyl)-1-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one

Drug info:

PubChemData

Smile

C1CCC2(C(C1)C(C3CCCC2C3=NN=C(N)[S-])C4=CC=CO4)O.C(#N)[S-].O.O.[Cu+2]

DOS

IR

Vibrations