Molecule

ID:79244

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉NO₂S
Molecular Mass
231.27036
Exact Mass
231.03539953
Charge
0
InChI
InChI=1S/C12H9NO2S/c14-12(15)10-7-4-8-13-11(10)16-9-5-2-1-3-6-9/h1-8H,(H,14,15)
InChIKey
MGIDOIDQQMOYTH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccnc1Sc1ccccc1
Isomeric Smiles
S(c1c(cccn1)C(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.6540985
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3421161
LogD (pH = 7.4)
-0.13127394
Log P
3.1963632
Molar Refractivity
64.1549
Polarizability
24.399973
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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