Molecule

ID:29697

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄ClNO₄S₂
Molecular Mass
299.79476
Exact Mass
299.00527761
Charge
0
InChI
InChI=1S/C9H13NO4S2.ClH/c1-15(11,12)8-3-7(6-10)4-9(5-8)16(2,13)14;/h3-5H,6,10H2,1-2H3;1H
InChIKey
NNNMHPDMWLSBKQ-UHFFFAOYSA-N
Canonic Smiles
NCc1cc(cc(c1)S(=O)(=O)C)S(=O)(=O)C.Cl
Isomeric Smiles
NCc1cc(cc(c1)S(=O)(=O)C)S(=O)(=O)C.Cl
Calculated Properties
JChem
Acid pKa
19.36634
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-3.658636
LogD (pH = 7.4)
-1.9677659
Log P
-1.2203686
Molar Refractivity
62.5386
Polarizability
25.714846
Polar Surface Area
94.3
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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