Geometry & MOs

Info

ID:	284922
PubChem CID:	104083703
Reduced:	BrO2N3H6C9 (1)
Stoich.:	AB2C3D6E9 (1)
Weight, g/mol:	278.012806
ΔH_f, kcal/mol:	0.09
Dipole, Da:	4.79
IP(EA), eV:	-10.66(-1.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-chloro-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid

Drug info:

PubChemData

Smile

C1=CN=CC=C1N2C(=C(C=N2)C(=O)O)Br

DOS

IR

Vibrations