Molecule

ID:81391

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO₃S
Molecular Mass
215.26942
Exact Mass
215.06161428
Charge
0
InChI
InChI=1S/C9H13NO3S/c11-14(12)6-3-10(4-7-14)8-9-2-1-5-13-9/h1-2,5H,3-4,6-8H2
InChIKey
AEOGPIJVSQTAII-UHFFFAOYSA-N
Canonic Smiles
O=S1(=O)CCN(CC1)Cc1ccco1
Isomeric Smiles
S1(=O)(=O)CCN(CC1)Cc1ccco1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.36555564
LogD (pH = 7.4)
-0.36476406
Log P
-0.36475396
Molar Refractivity
52.5934
Polarizability
21.41639
Polar Surface Area
50.52
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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