Molecule
ID:81706
General Information
Molecular Formula
C₉H₄ClNO₄S
Molecular Mass
257.65036
Exact Mass
256.95495629
Charge
0
InChI
InChI=1S/C9H4ClNO4S/c10-6-3-1-16-2-4(3)11-7(9(14)15)5(6)8(12)13/h1-2H,(H,12,13)(H,14,15)
InChIKey
APVVUIMVJLWZPI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nc2cscc2c(c1C(=O)O)Cl
Isomeric Smiles
n1c(c(c(c2cscc12)Cl)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0317051
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.9582617
LogD (pH = 7.4)
-3.7534478
Log P
2.2164032
Molar Refractivity
56.0303
Polarizability
22.373756
Polar Surface Area
87.49
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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