Geometry & MOs

Info

ID:	175930
PubChem CID:	75969406
Reduced:	N3O4C21H27 (1)
Stoich.:	A3B4C21D27 (1)
Weight, g/mol:	589.88329
ΔH_f, kcal/mol:	-110.95
Dipole, Da:	2.49
IP(EA), eV:	-8.56(-0.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-bromophenyl)-2-(4-bromophenyl)sulfonyl-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one

Drug info:

PubChemData

Smile

C1CC2CNNC2CC1N(CC3=CC(=C(C=C3)O)O)CC4=CC(=C(C=C4)O)O

DOS

IR

Vibrations