Molecule

ID:45151

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₂S
Molecular Mass
209.26484
Exact Mass
209.0510496
Charge
0
InChI
InChI=1S/C10H11NO2S/c1-13-10(12)7-2-3-9-8(6-7)11-4-5-14-9/h2-3,6,11H,4-5H2,1H3
InChIKey
JRZWODHWKQUXNO-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc2c(c1)NCCS2
Isomeric Smiles
C(=O)(c1cc2c(SCCN2)cc1)OC
Calculated Properties
JChem
Acid pKa
19.108267
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6449566
LogD (pH = 7.4)
1.6464881
Log P
1.6465076
Molar Refractivity
59.2702
Polarizability
21.892883
Polar Surface Area
38.33
Rotatable Bonds
2
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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