Geometry & MOs

Info

ID:	372452
PubChem CID:	131297879
Reduced:	BrN2O2H9C10 (1)
Stoich.:	AB2C2D9E10 (1)
Weight, g/mol:	218.094294
ΔH_f, kcal/mol:	-20.61
Dipole, Da:	4.5
IP(EA), eV:	-10.04(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methyl-3-(2-methyl-1-benzofuran-6-yl)propanoic acid

Drug info:

PubChemData

Smile

COC(=O)C1=C(C=CC(=C1Br)CN)C#N

DOS

IR

Vibrations