Molecule

ID:72086

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉Cl₂NO₃
Molecular Mass
262.08936
Exact Mass
260.99594851
Charge
0
InChI
InChI=1S/C10H9Cl2NO3/c1-5(11)9(14)13-8-4-6(10(15)16)2-3-7(8)12/h2-5H,1H3,(H,13,14)(H,15,16)
InChIKey
TWBOEBJBDVIDBP-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)Nc1cc(ccc1Cl)C(=O)O)Cl
Isomeric Smiles
N(C(=O)C(Cl)C)c1cc(C(=O)O)ccc1Cl
Calculated Properties
JChem
Acid pKa
3.9423816
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.0138189
LogD (pH = 7.4)
-0.6124965
Log P
2.5786917
Molar Refractivity
62.2291
Polarizability
23.263231
Polar Surface Area
66.4
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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