Molecule

ID:118691

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉ClN₂O₂
Molecular Mass
236.65436
Exact Mass
236.03525522
Charge
0
InChI
InChI=1S/C11H9ClN2O2/c1-16-11(15)10-6-9(13-14-10)7-2-4-8(12)5-3-7/h2-6H,1H3,(H,13,14)
InChIKey
CJTXOTLTFMCCSV-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1[nH]nc(c1)c1ccc(cc1)Cl
Isomeric Smiles
c1(cc(n[nH]1)c1ccc(cc1)Cl)C(=O)OC
Calculated Properties
JChem
Acid pKa
8.571177
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.837661
LogD (pH = 7.4)
2.810406
Log P
2.8380282
Molar Refractivity
61.2172
Polarizability
24.383228
Polar Surface Area
54.98
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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