Molecule
ID:122694
General Information
Molecular Formula
C₁₀H₉Cl₂NO₂S
Molecular Mass
278.15496
Exact Mass
276.97310489
Charge
0
InChI
InChI=1S/C10H9Cl2NO2S/c11-5-2-1-3-6(12)8(5)9-13-7(4-16-9)10(14)15/h1-3,7,9,13H,4H2,(H,14,15)/t7-,9?/m0/s1
InChIKey
NSMGNWGVBQYUAB-JAVCKPHESA-N
Canonic Smiles
OC(=O)[C@@H]1CSC(N1)c1c(Cl)cccc1Cl
Isomeric Smiles
C1(N[C@H](C(=O)O)CS1)c1c(Cl)cccc1Cl
Calculated Properties
JChem
Acid pKa
2.4031684
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.7940784
LogD (pH = 7.4)
-0.36120442
Log P
1.0618913
Molar Refractivity
64.881
Polarizability
25.911646
Polar Surface Area
49.33
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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