Molecule

ID:33586

General Information
Structure
Molecular Formula
C₁₁H₉ClN₂O₄
Molecular Mass
268.65316
Exact Mass
268.02508446
Charge
0
InChI
InChI=1S/C11H9ClN2O4/c1-17-8-3-2-6(11(15)16)4-7(8)10-13-9(5-12)18-14-10/h2-4H,5H2,1H3,(H,15,16)
InChIKey
KWQWJGVKUUSNRF-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1c1noc(n1)CCl)C(=O)O
Isomeric Smiles
c1(nc(on1)CCl)c1cc(C(=O)O)ccc1OC
Calculated Properties
JChem
Acid pKa
4.20683
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.99762374
LogD (pH = 7.4)
-0.7370983
Log P
2.3101785
Molar Refractivity
74.9985
Polarizability
24.378933
Polar Surface Area
85.45
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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