Molecule

ID:39595

General Information
Structure
Molecular Formula
C₁₃H₉Cl₂NO₃
Molecular Mass
298.12146
Exact Mass
296.99594851
Charge
0
InChI
InChI=1S/C13H9Cl2NO3/c14-10-3-1-8(11(15)5-10)6-16-7-9(13(18)19)2-4-12(16)17/h1-5,7H,6H2,(H,18,19)
InChIKey
RJEUIRLWFNXWGO-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)Cn1cc(ccc1=O)C(=O)O
Isomeric Smiles
c1(cn(c(=O)cc1)Cc1c(cc(cc1)Cl)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1761243
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.30846566
LogD (pH = 7.4)
-0.84139436
Log P
2.6081543
Molar Refractivity
73.1634
Polarizability
27.577929
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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