Molecule

ID:72123

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₃S
Molecular Mass
223.24836
Exact Mass
223.03031415
Charge
0
InChI
InChI=1S/C10H9NO3S/c1-10(9(13)14)8(12)11-6-4-2-3-5-7(6)15-10/h2-5H,1H3,(H,11,12)(H,13,14)
InChIKey
KNYBGIVEDGJSBH-UHFFFAOYSA-N
Canonic Smiles
O=C1Nc2ccccc2SC1(C)C(=O)O
Isomeric Smiles
C1(Sc2c(NC1=O)cccc2)(C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.47451
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.3599143
LogD (pH = 7.4)
-1.726593
Log P
1.6562524
Molar Refractivity
57.9618
Polarizability
21.773254
Polar Surface Area
66.4
Rotatable Bonds
1
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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