Molecule

ID:31760

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄ClNO₃S
Molecular Mass
251.73036
Exact Mass
251.03829199
Charge
0
InChI
InChI=1S/C9H13NO3S.ClH/c1-13-8-2-4-9(5-3-8)14(11,12)7-6-10;/h2-5H,6-7,10H2,1H3;1H
InChIKey
ZKPJPPQOYXJVJI-UHFFFAOYSA-N
Canonic Smiles
NCCS(=O)(=O)c1ccc(cc1)OC.Cl
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)OC)CCN.Cl
Calculated Properties
JChem
Acid pKa
19.31404
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.47545
LogD (pH = 7.4)
-0.79112434
Log P
0.011088502
Molar Refractivity
53.978
Polarizability
22.2074
Polar Surface Area
69.39
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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