Molecule

ID:14223

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₅S
Molecular Mass
241.22058
Exact Mass
241.00449333
Charge
0
InChI
InChI=1S/C9H7NO5S/c11-8(12)5-10-9(13)6-3-1-2-4-7(6)16(10,14)15/h1-4H,5H2,(H,11,12)
InChIKey
MQAZHTHFEBUHCD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN1C(=O)c2c(S1(=O)=O)cccc2
Isomeric Smiles
c12c(S(=O)(=O)N(C1=O)CC(=O)O)cccc2
Calculated Properties
JChem
Acid pKa
2.4614635
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.7669337
LogD (pH = 7.4)
-3.362389
Log P
0.1504729
Molar Refractivity
53.3756
Polarizability
20.987158
Polar Surface Area
91.75
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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