Geometry & MOs

Info

ID:	300231
PubChem CID:	121269893
Reduced:	N2O6H18C23 (1)
Stoich.:	A2B6C18D23 (1)
Weight, g/mol:	321.002656
ΔH_f, kcal/mol:	-82.43
Dipole, Da:	8.1
IP(EA), eV:	-8.94(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(3-chloro-5-fluorophenoxy)-3-hydroxy-2,3-dihydro-1-benzothiophene-4-carbonitrile

Drug info:

PubChemData

Smile

COC1=C(C=C(C=N1)N(C(=O)OC)O)C2=CC=C(C=C2)C#CC3=CC=C(C=C3)C(=O)O

DOS

IR

Vibrations