Molecule

ID:79245

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NO₂S
Molecular Mass
245.29694
Exact Mass
245.0510496
Charge
0
InChI
InChI=1S/C13H11NO2S/c1-9-4-6-10(7-5-9)17-12-11(13(15)16)3-2-8-14-12/h2-8H,1H3,(H,15,16)
InChIKey
VEZNUKVMXCLWMM-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)Sc1ncccc1C(=O)O
Isomeric Smiles
S(c1c(cccn1)C(=O)O)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
3.654257
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.855561
LogD (pH = 7.4)
0.38215718
Log P
3.7097847
Molar Refractivity
69.1961
Polarizability
26.16269
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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