Molecule

ID:11053

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₂S
Molecular Mass
209.26484
Exact Mass
209.0510496
Charge
0
InChI
InChI=1S/C10H11NO2S/c12-10(13)8-6-14-9(11-8)7-4-2-1-3-5-7/h1-5,8-9,11H,6H2,(H,12,13)
InChIKey
AZDYQBFYMBALBY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CSC(N1)c1ccccc1
Isomeric Smiles
N1C(C(=O)O)CSC1c1ccccc1
Calculated Properties
JChem
Acid pKa
2.9001753
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.5348218
LogD (pH = 7.4)
-1.0541766
Log P
-0.52645415
Molar Refractivity
55.2714
Polarizability
22.069977
Polar Surface Area
49.33
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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