Molecule

ID:37320

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉Cl₃O₃
Molecular Mass
331.57846
Exact Mass
329.96172719
Charge
0
InChI
InChI=1S/C14H9Cl3O3/c15-9-3-4-13(11(5-9)14(18)19)20-7-8-1-2-10(16)6-12(8)17/h1-6H,7H2,(H,18,19)
InChIKey
SBWWUUJBJQZCPG-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)COc1ccc(cc1C(=O)O)Cl
Isomeric Smiles
c1(cc(c(cc1)OCc1ccc(cc1Cl)Cl)C(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.510641
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0283222
LogD (pH = 7.4)
1.6375843
Log P
5.0097647
Molar Refractivity
78.8044
Polarizability
30.488293
Polar Surface Area
46.53
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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