Molecule

ID:116108

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁ClN₂O₃S
Molecular Mass
286.73464
Exact Mass
286.0178909
Charge
0
InChI
InChI=1S/C11H11ClN2O3S/c1-14(5-8(15)16)11-13-9-7(17-2)4-3-6(12)10(9)18-11/h3-4H,5H2,1-2H3,(H,15,16)
InChIKey
MFPUEGSEEWWAGA-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c2c1nc(s2)N(CC(=O)O)C)Cl
Isomeric Smiles
c1(nc2c(s1)c(ccc2OC)Cl)N(CC(=O)O)C
Calculated Properties
JChem
Acid pKa
4.179925
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.4889772
LogD (pH = 7.4)
-0.2192132
Log P
2.8301222
Molar Refractivity
68.3832
Polarizability
27.280197
Polar Surface Area
62.66
Rotatable Bonds
4
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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