Molecule

ID:50338

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉NO₂S
Molecular Mass
243.28106
Exact Mass
243.03539953
Charge
0
InChI
InChI=1S/C13H9NO2S/c15-13(16)12-11(10-6-3-7-17-10)8-4-1-2-5-9(8)14-12/h1-7,14H,(H,15,16)
InChIKey
DAWOUIGHDXULSR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1[nH]c2c(c1c1cccs1)cccc2
Isomeric Smiles
c1(c(c2c([nH]1)cccc2)c1sccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5370777
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.1179645
LogD (pH = 7.4)
-0.29000074
Log P
3.0739653
Molar Refractivity
66.3043
Polarizability
27.49533
Polar Surface Area
53.09
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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