Molecule
ID:26390
General Information
Molecular Formula
C₁₆H₁₃NO₂S
Molecular Mass
283.34492
Exact Mass
283.06669966
Charge
0
InChI
InChI=1S/C16H13NO2S/c1-19-16(18)14-13(9-20-15(14)17)12-8-4-6-10-5-2-3-7-11(10)12/h2-9H,17H2,1H3
InChIKey
WTDVPXJTBONOAX-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(N)scc1c1cccc2c1cccc2
Isomeric Smiles
c1(c(c(sc1)N)C(=O)OC)c1c2c(ccc1)cccc2
Calculated Properties
JChem
Acid pKa
17.58442
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.380937
LogD (pH = 7.4)
4.380937
Log P
4.380937
Molar Refractivity
80.6358
Polarizability
33.04406
Polar Surface Area
52.32
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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