Molecule

ID:115147

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇NO₃S₂
Molecular Mass
253.29748
Exact Mass
252.98673509
Charge
0
InChI
InChI=1S/C10H7NO3S2/c1-5-11-7(10(13)14)9(16-5)8(12)6-3-2-4-15-6/h2-4H,1H3,(H,13,14)
InChIKey
DPZZTEBTRXIKLS-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(c(s1)C(=O)c1cccs1)C(=O)O
Isomeric Smiles
c1(c(nc(s1)C)C(=O)O)C(=O)c1sccc1
Calculated Properties
JChem
Acid pKa
3.0459764
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.118564725
LogD (pH = 7.4)
-1.1658432
Log P
2.3032105
Molar Refractivity
59.8408
Polarizability
22.713121
Polar Surface Area
67.26
Rotatable Bonds
3
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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