Molecule

ID:84060

General Information
Structure
MolImage
Molecular Formula
C₁₅H₉Cl₃O₂
Molecular Mass
327.58976
Exact Mass
325.96681257
Charge
0
InChI
InChI=1S/C15H9Cl3O2/c16-10-7-9(15(20)13(18)8-10)5-6-14(19)11-3-1-2-4-12(11)17/h1-8,20H
InChIKey
NGJNCPUDHJBUDA-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(/C=C/C(=O)c2ccccc2Cl)c(c(c1)Cl)O
Isomeric Smiles
O=C(c1c(cccc1)Cl)/C=C/c1cc(cc(c1O)Cl)Cl
Calculated Properties
JChem
Acid pKa
6.833761
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.3793564
LogD (pH = 7.4)
4.7399373
Log P
5.398894
Molar Refractivity
83.2723
Polarizability
31.6115
Polar Surface Area
37.3
Rotatable Bonds
3
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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