Molecule

ID:116104

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈Cl₂N₂O₂S
Molecular Mass
291.15372
Exact Mass
289.96835387
Charge
0
InChI
InChI=1S/C10H8Cl2N2O2S/c1-14(4-8(15)16)10-13-9-6(12)2-5(11)3-7(9)17-10/h2-3H,4H2,1H3,(H,15,16)
InChIKey
XFPQHJKYBLXNAB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN(c1sc2c(n1)c(Cl)cc(c2)Cl)C
Isomeric Smiles
c1(nc2c(s1)cc(cc2Cl)Cl)N(CC(=O)O)C
Calculated Properties
JChem
Acid pKa
4.018543
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.09507
LogD (pH = 7.4)
0.44051164
Log P
3.5918384
Molar Refractivity
66.7248
Polarizability
26.677183
Polar Surface Area
53.43
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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