Molecule

ID:79948

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₂S
Molecular Mass
247.31282
Exact Mass
247.06669966
Charge
0
InChI
InChI=1S/C13H13NO2S/c1-9-11(8-12(15)16-2)14-13(17-9)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3
InChIKey
IGRGQWSVDTYHID-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Cc1nc(sc1C)c1ccccc1
Isomeric Smiles
n1c(c2ccccc2)sc(c1CC(=O)OC)C
Calculated Properties
JChem
Acid pKa
19.611294
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.4716148
LogD (pH = 7.4)
3.4721553
Log P
3.4721622
Molar Refractivity
77.129
Polarizability
26.423452
Polar Surface Area
39.19
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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