Molecule

ID:39597

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈Cl₃NO₃
Molecular Mass
332.56652
Exact Mass
330.95697616
Charge
0
InChI
InChI=1S/C13H8Cl3NO3/c14-9-2-1-7(10(15)4-9)5-17-6-8(13(19)20)3-11(16)12(17)18/h1-4,6H,5H2,(H,19,20)
InChIKey
DYYRSIHGNPWBMC-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)Cn1cc(cc(c1=O)Cl)C(=O)O
Isomeric Smiles
n1(c(=O)c(cc(c1)C(=O)O)Cl)Cc1c(cc(cc1)Cl)Cl
Calculated Properties
JChem
Acid pKa
3.0574806
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8590251
LogD (pH = 7.4)
-0.19841795
Log P
3.26894
Molar Refractivity
77.9547
Polarizability
29.501755
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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