Molecule
ID:14423
General Information
Molecular Formula
C₁₁H₉NO₃S
Molecular Mass
235.25906
Exact Mass
235.03031415
Charge
0
InChI
InChI=1S/C11H9NO3S/c13-9-6-3-1-2-4-7(6)10-12(9)8(5-16-10)11(14)15/h1-4,8,10H,5H2,(H,14,15)
InChIKey
IXPPKDOOVXQPGI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CSC2N1C(=O)c1c2cccc1
Isomeric Smiles
C12N(C(CS2)C(=O)O)C(=O)c2c1cccc2
Calculated Properties
JChem
Acid pKa
3.3076723
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.9044864
LogD (pH = 7.4)
-2.1533773
Log P
1.2710886
Molar Refractivity
59.4498
Polarizability
22.705309
Polar Surface Area
57.61
Rotatable Bonds
1
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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