Molecule

ID:22054

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO₃S
Molecular Mass
215.26942
Exact Mass
215.06161428
Charge
0
InChI
InChI=1S/C9H13NO3S/c1-3-14(11,12)7-4-5-9(13-2)8(10)6-7/h4-6H,3,10H2,1-2H3
InChIKey
XDLWNEUYUGKDTC-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1N)S(=O)(=O)CC
Isomeric Smiles
c1c(cc(c(c1)OC)N)S(=O)(=O)CC
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.33555347
LogD (pH = 7.4)
0.33594927
Log P
0.3359543
Molar Refractivity
55.8908
Polarizability
21.83536
Polar Surface Area
69.39
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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