Molecule

ID:12840

General Information
Structure
Molecular Formula
C₁₃H₉NO₂S
Molecular Mass
243.28106
Exact Mass
243.03539953
Charge
0
InChI
InChI=1S/C13H9NO2S/c1-7-2-3-10-8(4-7)5-9-6-11(13(15)16)17-12(9)14-10/h2-6H,1H3,(H,15,16)
InChIKey
AOIWGCFOISZHHK-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)cc1c(n2)sc(c1)C(=O)O
Isomeric Smiles
c1(ccc2c(c1)cc1c(n2)sc(c1)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.066994
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5439148
LogD (pH = 7.4)
0.26600102
Log P
2.6915247
Molar Refractivity
65.3535
Polarizability
26.556831
Polar Surface Area
50.19
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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