Geometry & MOs

Info

ID:	372905
PubChem CID:	131306811
Reduced:	NCl2O2C9H9 (1)
Stoich.:	AB2C2D9E9 (1)
Weight, g/mol:	345.91606
ΔH_f, kcal/mol:	-80.16
Dipole, Da:	2.36
IP(EA), eV:	-9.38(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(4-hydroxy-3-iodo-1-benzothiophen-5-yl)prop-2-enoic acid

Drug info:

PubChemData

Smile

C1[C@@H](C2=CC(=C(C(=C2CO1)Cl)O)Cl)N

DOS

IR

Vibrations