Molecule

ID:42318

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉Cl₂NO₃
Molecular Mass
298.12146
Exact Mass
296.99594851
Charge
0
InChI
InChI=1S/C13H9Cl2NO3/c14-10-3-1-8(2-4-10)6-16-7-9(13(18)19)5-11(15)12(16)17/h1-5,7H,6H2,(H,18,19)
InChIKey
IQZOWCJHDNIYJO-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)Cn1cc(cc(c1=O)Cl)C(=O)O
Isomeric Smiles
n1(c(=O)c(cc(c1)C(=O)O)Cl)Cc1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
3.288222
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.47086895
LogD (pH = 7.4)
-0.7636734
Log P
2.6648953
Molar Refractivity
73.1499
Polarizability
27.5452
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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