Molecule

ID:11386

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₂S
Molecular Mass
207.24896
Exact Mass
207.03539953
Charge
0
InChI
InChI=1S/C10H9NO2S/c12-10(13)6-5-9-11-7-3-1-2-4-8(7)14-9/h1-4H,5-6H2,(H,12,13)
InChIKey
WHNQTHDJEZTVHS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1nc2c(s1)cccc2
Isomeric Smiles
n1c(sc2c1cccc2)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.5526943
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0644771
LogD (pH = 7.4)
-0.7080519
Log P
2.0613992
Molar Refractivity
52.4627
Polarizability
21.658165
Polar Surface Area
50.19
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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