Geometry & MOs

Info

ID:	372795
PubChem CID:	131304934
Reduced:	F2N2O3C8H11 (1)
Stoich.:	A2B2C3D8E11 (1)
Weight, g/mol:	219.994263
ΔH_f, kcal/mol:	-199.07
Dipole, Da:	3.27
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.763273
Charge, e:	0

Chem-info

IUPAC name:

4-hydroxy-3-nitro-1-benzothiophene-7-carbonitrile

Drug info:

PubChemData

Smile

C1CC(CCC1(C(=C(O)O)[N+]#N)O)(F)F

DOS

IR

Vibrations