Geometry & MOs

Info

ID:	6109
PubChem CID:	67072
Reduced:	S2N3O7H17C18 (1)
Stoich.:	A2B3C7D17E18 (1)
Weight, g/mol:	451.050792
ΔH_f, kcal/mol:	-202.37
Dipole, Da:	9.03
IP(EA), eV:	-8.87(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-2-[2-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid

Drug info:

PubChemData

Smile

CC1=NN(C(=O)C1)C2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)N)S(=O)(=O)O)S(=O)(=O)O

DOS

IR

Vibrations