Molecule

ID:5557

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉NO₇S₂
Molecular Mass
343.33236
Exact Mass
342.98204363
Charge
0
InChI
InChI=1S/C12H9NO7S2/c14-8-5-6(11(15)16)1-2-7(8)13-22(19,20)9-3-4-21-10(9)12(17)18/h1-5,13-14H,(H,15,16)(H,17,18)
InChIKey
RDPXXOOKKRIKFN-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(ccc1NS(=O)(=O)c1ccsc1C(=O)O)C(=O)O
Isomeric Smiles
N(S(=O)(=O)c1ccsc1C(=O)O)c1c(cc(cc1)C(=O)O)O
Calculated Properties
JChem
Acid pKa
3.0353274
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-1.6293101
LogD (pH = 7.4)
-4.8114595
Log P
2.035393
Molar Refractivity
76.2734
Polarizability
29.49381
Polar Surface Area
141.0
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.67
LOG S
-3.26
Solubility (Water)
1.87e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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