Molecule

ID:18259

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁ClN₂O₃
Molecular Mass
266.68034
Exact Mass
266.0458199
Charge
0
InChI
InChI=1S/C12H11ClN2O3/c1-7-8(6-11(16)17)12(18)15(14-7)10-5-3-2-4-9(10)13/h2-5,18H,6H2,1H3,(H,16,17)
InChIKey
ALZANAUCJFHNRG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(C)nn(c1O)c1ccccc1Cl
Isomeric Smiles
n1(c(c(c(n1)C)CC(=O)O)O)c1c(Cl)cccc1
Calculated Properties
JChem
Acid pKa
3.7976692
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.43471622
LogD (pH = 7.4)
-1.919745
Log P
2.0191398
Molar Refractivity
66.3578
Polarizability
25.900145
Polar Surface Area
75.35
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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