Molecule
ID:71483
General Information
Molecular Formula
C₁₁H₁₁NO₂S
Molecular Mass
221.27554
Exact Mass
221.0510496
Charge
0
InChI
InChI=1S/C11H11NO2S/c1-2-14-11(13)9-7-5-3-4-6-8(7)15-10(9)12/h3-6H,2,12H2,1H3
InChIKey
XNASJEQIJMDBQN-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(N)sc2c1cccc2
Isomeric Smiles
c1(c(sc2c1cccc2)N)C(=O)OCC
Calculated Properties
JChem
Acid pKa
17.301691
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1966255
LogD (pH = 7.4)
3.1966255
Log P
3.1966255
Molar Refractivity
60.0323
Polarizability
23.901403
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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