Molecule

ID:68418

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀N₂O₄S
Molecular Mass
302.3052
Exact Mass
302.03612781
Charge
0
InChI
InChI=1S/C14H10N2O4S/c17-14(18)12-9-10-5-4-8-15-13(10)16(12)21(19,20)11-6-2-1-3-7-11/h1-9H,(H,17,18)
InChIKey
DUNCEEUEBVPMEV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2c(n1S(=O)(=O)c1ccccc1)nccc2
Isomeric Smiles
c12c(cccn1)cc(n2S(=O)(=O)c1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4819324
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.28068373
LogD (pH = 7.4)
-1.6520674
Log P
1.7287555
Molar Refractivity
75.0942
Polarizability
30.064524
Polar Surface Area
89.26
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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