Geometry & MOs

Info

ID:	372455
PubChem CID:	131297928
Reduced:	N2H6C7O7 (1)
Stoich.:	A2B6C7D7 (1)
Weight, g/mol:	221.031063
ΔH_f, kcal/mol:	-130.24
Dipole, Da:	7.34
IP(EA), eV:	-11.79(-2.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-fluoro-6-(hydroxymethyl)-1-benzothiophen-3-yl]acetonitrile

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(C(=NO1)C(=O)O)[N+](=O)[O-]

DOS

IR

Vibrations