Molecule

ID:55326

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃ClN₂O₂S
Molecular Mass
236.71902
Exact Mass
236.03862635
Charge
0
InChI
InChI=1S/C8H12N2O2S.ClH/c1-13(11,12)10-8-4-2-3-7(5-8)6-9;/h2-5,10H,6,9H2,1H3;1H
InChIKey
QRQYQHPUXNPLOG-UHFFFAOYSA-N
Canonic Smiles
NCc1cccc(c1)NS(=O)(=O)C.Cl
Isomeric Smiles
c1(cccc(c1)CN)NS(=O)(=O)C.Cl
Calculated Properties
JChem
Log P
-0.99072754
Molar Refractivity
51.2146
Polarizability
20.846832
Polar Surface Area
72.19
Rotatable Bonds
2
Lipinski's Rule of Five
true
Acid pKa
9.935429
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.4711604
LogD (pH = 7.4)
-2.2854462
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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