Molecule

ID:87383

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₂S
Molecular Mass
211.28072
Exact Mass
211.06669966
Charge
0
InChI
InChI=1S/C10H13NO2S/c12-8-10-2-1-9(14-10)7-11-3-5-13-6-4-11/h1-2,8H,3-7H2
InChIKey
YPXGCMYNDMFOHE-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(s1)CN1CCOCC1
Isomeric Smiles
s1c(ccc1C=O)CN1CCOCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.138508
LogD (pH = 7.4)
1.4481654
Log P
1.4539653
Molar Refractivity
56.9332
Polarizability
21.609423
Polar Surface Area
29.54
Rotatable Bonds
3
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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