Molecule

ID:78658

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁Cl₂N₃O₂S
Molecular Mass
356.22704
Exact Mass
354.99490297
Charge
0
InChI
InChI=1S/C14H11Cl2N3O2S/c1-21-10-5-3-2-4-9(10)17-14(22)19-13(20)8-6-11(15)18-12(16)7-8/h2-7H,1H3,(H2,17,19,20,22)
InChIKey
MYCDZRSPGVOWTH-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1NC(=S)NC(=O)c1cc(Cl)nc(c1)Cl
Isomeric Smiles
N(C(=S)Nc1ccccc1OC)C(=O)c1cc(nc(c1)Cl)Cl
Calculated Properties
JChem
Acid pKa
7.0729284
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.8688672
LogD (pH = 7.4)
3.4301322
Log P
3.883163
Molar Refractivity
93.8635
Polarizability
34.709045
Polar Surface Area
63.25
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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