Geometry & MOs

Info

ID:	397772
PubChem CID:	135030712
Reduced:	O6C17H20 (1)
Stoich.:	A6B17C20 (1)
Weight, g/mol:	439.89043
ΔH_f, kcal/mol:	-229.18
Dipole, Da:	3.6
IP(EA), eV:	-9.44(0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 6-bromo-2-(4-bromophenyl)-2H-thiochromene-3-carboxylate

Drug info:

PubChemData

Smile

CC(=O)OCC1[C@H](C=C[C@@H](O1)OCC2=CC=CC=C2)OC(=O)C

DOS

IR

Vibrations