Molecule

ID:42327

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉ClN₂O₄
Molecular Mass
280.66386
Exact Mass
280.02508446
Charge
0
InChI
InChI=1S/C12H9ClN2O4/c1-19-12(18)11-9(16)6-10(17)15(14-11)8-4-2-3-7(13)5-8/h2-6,16H,1H3
InChIKey
CKECTAREXPOXQA-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1nn(c2cccc(c2)Cl)c(=O)cc1O
Isomeric Smiles
n1n(c(=O)cc(c1C(=O)OC)O)c1cc(Cl)ccc1
Calculated Properties
JChem
Acid pKa
4.201157
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.9631885
LogD (pH = 7.4)
-0.75188994
Log P
2.2807786
Molar Refractivity
68.4479
Polarizability
25.716295
Polar Surface Area
79.2
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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