Molecule

ID:81681

General Information
Structure
MolImage
Molecular Formula
C₉H₇Cl₃N₂O₂S
Molecular Mass
313.58808
Exact Mass
311.92938151
Charge
0
InChI
InChI=1S/C9H7Cl3N2O2S/c1-4-2-5(17-3-4)8(15)13-14-9(16)6(10)7(11)12/h2-3H,1H3,(H,13,15)(H,14,16)
InChIKey
CGOKYGMVJSVDAJ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1scc(c1)C)NNC(=O)C(=C(Cl)Cl)Cl
Isomeric Smiles
s1c(cc(c1)C)C(=O)NNC(=O)C(=C(Cl)Cl)Cl
Calculated Properties
JChem
Acid pKa
4.428076
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.8233548
LogD (pH = 7.4)
1.6209494
Log P
2.5603132
Molar Refractivity
79.772
Polarizability
25.975788
Polar Surface Area
58.2
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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