Molecule

ID:31436

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₅S
Molecular Mass
255.24716
Exact Mass
255.02014339
Charge
0
InChI
InChI=1S/C10H9NO5S/c1-6(10(13)14)11-9(12)7-4-2-3-5-8(7)17(11,15)16/h2-6H,1H3,(H,13,14)
InChIKey
QXJJZZQKDCRNJJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(N1C(=O)c2c(S1(=O)=O)cccc2)C
Isomeric Smiles
S1(=O)(=O)N(C(=O)c2c1cccc2)C(C(=O)O)C
Calculated Properties
JChem
Acid pKa
2.5591056
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.1225135
LogD (pH = 7.4)
-2.789537
Log P
0.71923715
Molar Refractivity
57.8695
Polarizability
22.798264
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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