Geometry & MOs

Info

ID:	372838
PubChem CID:	131305807
Reduced:	BrClNO2C11H13 (1)
Stoich.:	ABCD2E11F13 (1)
Weight, g/mol:	234.035065
ΔH_f, kcal/mol:	-80.82
Dipole, Da:	5.56
IP(EA), eV:	-9.77(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(7-hydroxy-3-methyl-1-benzothiophen-4-yl)prop-2-enoic acid

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations