Geometry & MOs

Info

ID:	373869
PubChem CID:	131320844
Reduced:	BrFNOC11H13 (1)
Stoich.:	ABCDE11F13 (1)
Weight, g/mol:	245.108565
ΔH_f, kcal/mol:	-58.49
Dipole, Da:	3.01
IP(EA), eV:	-9.48(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(2,2-dimethylpropanoylamino)thiane-3-carboxylic acid

Drug info:

PubChemData

Smile

C1CC1C[C@H](C2=C(C=CC(=C2O)Br)F)N

DOS

IR

Vibrations