Molecule
ID:122320
General Information
Molecular Formula
C₉H₉ClN₂O₂S
Molecular Mass
244.69796
Exact Mass
244.00732622
Charge
0
InChI
InChI=1S/C9H9ClN2O2S/c1-13-5-3-4(10)7(14-2)8-6(5)12-9(11)15-8/h3H,1-2H3,(H2,11,12)
InChIKey
ZLHNOONVBJQEDA-UHFFFAOYSA-N
Canonic Smiles
COc1cc(Cl)c(c2c1nc(s2)N)OC
Isomeric Smiles
c12c(nc(s1)N)c(cc(c2OC)Cl)OC
Calculated Properties
JChem
Acid pKa
17.929674
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.2301533
LogD (pH = 7.4)
2.2571418
Log P
2.257498
Molar Refractivity
59.0336
Polarizability
23.733543
Polar Surface Area
57.37
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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