Molecule

ID:76201

General Information
Structure
Molecular Formula
C₉H₁₃NO₂S
Molecular Mass
199.27002
Exact Mass
199.06669966
Charge
0
InChI
InChI=1S/C9H13NO2S/c1-10-7-8-13(11,12)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKey
PZBLTCZCXLHCIW-UHFFFAOYSA-N
Canonic Smiles
CNCCS(=O)(=O)c1ccccc1
Isomeric Smiles
S(=O)(=O)(c1ccccc1)CCNC
Calculated Properties
JChem
Acid pKa
19.253342
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.0318923
LogD (pH = 7.4)
-0.3085957
Log P
0.6013402
Molar Refractivity
52.2894
Polarizability
21.513771
Polar Surface Area
46.17
Rotatable Bonds
4
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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