Molecule

ID:41806

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉Cl₂NO₃
Molecular Mass
298.12146
Exact Mass
296.99594851
Charge
0
InChI
InChI=1S/C13H9Cl2NO3/c14-10-2-1-3-11(15)9(10)7-16-6-8(13(18)19)4-5-12(16)17/h1-6H,7H2,(H,18,19)
InChIKey
UKVDRRYYMSFVKM-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1Cn1cc(ccc1=O)C(=O)O)Cl
Isomeric Smiles
n1(cc(ccc1=O)C(=O)O)Cc1c(Cl)cccc1Cl
Calculated Properties
JChem
Acid pKa
3.1758606
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.30821878
LogD (pH = 7.4)
-0.84143865
Log P
2.6081543
Molar Refractivity
73.1634
Polarizability
27.582367
Polar Surface Area
57.61
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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