Geometry & MOs

Info

ID:	372693
PubChem CID:	131302665
Reduced:	BrNF2O3H8C9 (1)
Stoich.:	ABC2D3E8F9 (1)
Weight, g/mol:	220.030649
ΔH_f, kcal/mol:	-196.92
Dipole, Da:	3.72
IP(EA), eV:	-10.21(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(aminomethyl)-1,1-dioxo-1-benzothiophene-4-carbonitrile

Drug info:

PubChemData

Smile

C1=C(C(=CC(=C1F)F)Br)[C@@H]([C@@H](C(=O)O)O)N

DOS

IR

Vibrations