Molecule

ID:40393

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀ClNO₃
Molecular Mass
251.6657
Exact Mass
251.03492087
Charge
0
InChI
InChI=1S/C12H10ClNO3/c1-7-10(12(15)16-2)11(14-17-7)8-5-3-4-6-9(8)13/h3-6H,1-2H3
InChIKey
XJKXWSPETWYDLS-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(C)onc1c1ccccc1Cl
Isomeric Smiles
c1(c(c(on1)C)C(=O)OC)c1c(Cl)cccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.1779494
LogD (pH = 7.4)
3.17795
Log P
3.17795
Molar Refractivity
64.244
Polarizability
25.355461
Polar Surface Area
52.33
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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