Molecule

ID:81609

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁Cl₂N₃O₂S
Molecular Mass
296.17354
Exact Mass
294.99490297
Charge
0
InChI
InChI=1S/C9H11Cl2N3O2S/c1-14(2)5-3-4-17-6(5)8(15)12-13-9(16)7(10)11/h3-4,7H,1-2H3,(H,12,15)(H,13,16)
InChIKey
WWFCTBJUVPFSAA-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cl)Cl)NNC(=O)c1sccc1N(C)C
Isomeric Smiles
s1c(c(cc1)N(C)C)C(=O)NNC(=O)C(Cl)Cl
Calculated Properties
JChem
Acid pKa
5.416625
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2483844
LogD (pH = 7.4)
0.62732553
Log P
1.5368903
Molar Refractivity
69.2966
Polarizability
25.476017
Polar Surface Area
61.44
Rotatable Bonds
4
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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