Molecule

ID:43631

General Information
Structure
Molecular Formula
C₁₃H₉NO₂S
Molecular Mass
243.28106
Exact Mass
243.03539953
Charge
0
InChI
InChI=1S/C13H9NO2S/c15-13(16)12-11(14-7-3-4-8-14)9-5-1-2-6-10(9)17-12/h1-8H,(H,15,16)
InChIKey
XZOABMASIVCDCE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sc2c(c1n1cccc1)cccc2
Isomeric Smiles
c1(c(c2c(s1)cccc2)n1cccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3308325
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.8177634
LogD (pH = 7.4)
-0.5553959
Log P
2.9767
Molar Refractivity
76.1908
Polarizability
26.820395
Polar Surface Area
42.23
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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