Molecule

ID:60434

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃ClN₂O₂S
Molecular Mass
236.71902
Exact Mass
236.03862635
Charge
0
InChI
InChI=1S/C8H13ClN2O2S/c1-5(2)11-7(4)8(6(3)10-11)14(9,12)13/h5H,1-4H3
InChIKey
SQDVWKASBVFCQE-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1S(=O)(=O)Cl)C)C(C)C
Isomeric Smiles
c1(c(n(nc1C)C(C)C)C)S(=O)(=O)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.4516184
LogD (pH = 7.4)
1.451722
Log P
1.4517233
Molar Refractivity
68.0642
Polarizability
22.246979
Polar Surface Area
51.96
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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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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