Geometry & MOs

Info

ID:	375112
PubChem CID:	131472498
Reduced:	NO3C9H9 (1)
Stoich.:	AB3C9D9 (1)
Weight, g/mol:	236.050715
ΔH_f, kcal/mol:	-72.62
Dipole, Da:	6.34
IP(EA), eV:	-9.05(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-ethyl-7-(hydroxymethyl)-1-benzothiophene-5-carboxylic acid

Drug info:

PubChemData

Smile

COC1=C(C(=C(C=C1)O)C#N)CO

DOS

IR

Vibrations