Molecule

ID:42403

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉Cl₂NO₃
Molecular Mass
298.12146
Exact Mass
296.99594851
Charge
0
InChI
InChI=1S/C13H9Cl2NO3/c1-19-13(18)11-4-7(6-16-11)12(17)9-3-2-8(14)5-10(9)15/h2-6,16H,1H3
InChIKey
UEYWAADYIKXWJI-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1[nH]cc(c1)C(=O)c1ccc(cc1Cl)Cl
Isomeric Smiles
c1(C(=O)c2c(cc(cc2)Cl)Cl)cc([nH]c1)C(=O)OC
Calculated Properties
JChem
Acid pKa
9.426271
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.6440008
LogD (pH = 7.4)
3.6401336
Log P
3.6440504
Molar Refractivity
72.9047
Polarizability
27.963444
Polar Surface Area
59.16
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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