Molecule

ID:15005

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄ClNO₂S
Molecular Mass
235.73096
Exact Mass
235.04337737
Charge
0
InChI
InChI=1S/C9H13NO2S.ClH/c1-13(11,12)9-4-2-8(3-5-9)6-7-10;/h2-5H,6-7,10H2,1H3;1H
InChIKey
WVEHJGNXMCKZNO-UHFFFAOYSA-N
Canonic Smiles
NCCc1ccc(cc1)S(=O)(=O)C.Cl
Isomeric Smiles
NCCc1ccc(cc1)S(=O)(=O)C.Cl
Calculated Properties
JChem
Acid pKa
19.712517
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.736671
LogD (pH = 7.4)
-1.6468807
Log P
0.227984
Molar Refractivity
53.29
Polarizability
21.435871
Polar Surface Area
60.16
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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