Molecule

ID:40754

General Information
Structure
Molecular Formula
C₁₁H₉NO₂S
Molecular Mass
219.25966
Exact Mass
219.03539953
Charge
0
InChI
InChI=1S/C11H9NO2S/c1-7-2-4-8(5-3-7)10-12-9(6-15-10)11(13)14/h2-6H,1H3,(H,13,14)
InChIKey
MTVWIZYQYPRZGZ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)c1scc(n1)C(=O)O
Isomeric Smiles
c1(nc(sc1)c1ccc(cc1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1773903
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.91229546
LogD (pH = 7.4)
-0.23618367
Log P
3.2136636
Molar Refractivity
68.2934
Polarizability
22.496418
Polar Surface Area
50.19
Rotatable Bonds
2
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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