Molecule

ID:40552

General Information
Structure
Molecular Formula
C₁₀H₁₃NO₂S
Molecular Mass
211.28072
Exact Mass
211.06669966
Charge
0
InChI
InChI=1S/C10H13NO2S/c12-7-9-1-2-10(14-9)11-5-3-8(13)4-6-11/h1-2,7-8,13H,3-6H2
InChIKey
QGNLQHONMNFZJP-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(s1)N1CCC(CC1)O
Isomeric Smiles
c1(sc(cc1)C=O)N1CCC(CC1)O
Calculated Properties
JChem
Acid pKa
15.177787
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1907289
LogD (pH = 7.4)
1.1907289
Log P
1.1907289
Molar Refractivity
56.8447
Polarizability
21.161762
Polar Surface Area
40.54
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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