Geometry & MOs

Info

ID:	8689
PubChem CID:	80332
Reduced:	N2S2O9H14C17 (1)
Stoich.:	A2B2C9D14E17 (1)
Weight, g/mol:	454.014072
ΔH_f, kcal/mol:	-294.29
Dipole, Da:	7.62
IP(EA), eV:	-9.62(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-hydroxy-5-[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-4-sulfophenyl]sulfonylbenzoic acid

Drug info:

PubChemData

Smile

CC1=NN(C(=O)C1)C2=C(C=CC(=C2)S(=O)(=O)O)S(=O)(=O)C3=CC(=C(C=C3)O)C(=O)O

DOS

IR

Vibrations