Molecule

ID:35448

General Information
Structure
Molecular Formula
C₁₁H₁₁ClN₂O₃S
Molecular Mass
286.73464
Exact Mass
286.0178909
Charge
0
InChI
InChI=1S/C11H11ClN2O3S/c1-3-17-11(16)8-5(2)7-9(15)13-6(4-12)14-10(7)18-8/h3-4H2,1-2H3,(H,13,14,15)
InChIKey
NDYRHNGDLDUAFF-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc2c(c1C)c(=O)[nH]c(n2)CCl
Isomeric Smiles
c12c(sc(c1C)C(=O)OCC)nc([nH]c2=O)CCl
Calculated Properties
JChem
Acid pKa
9.205893
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.26329
LogD (pH = 7.4)
2.2574053
Log P
2.263368
Molar Refractivity
70.008
Polarizability
25.579247
Polar Surface Area
67.76
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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