Molecule

ID:109385

General Information
Structure
MolImage
Molecular Formula
C₉H₉Cl₃O
Molecular Mass
239.52616
Exact Mass
237.97189795
Charge
0
InChI
InChI=1S/C9H9Cl3O/c1-3-5-6(10)4(2)7(11)9(13)8(5)12/h13H,3H2,1-2H3
InChIKey
RXOQFAHAWHYIOQ-UHFFFAOYSA-N
Canonic Smiles
CCc1c(Cl)c(C)c(c(c1Cl)O)Cl
Isomeric Smiles
CCc1c(Cl)c(C)c(Cl)c(O)c1Cl
Calculated Properties
JChem
Acid pKa
6.1960974
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.8742647
LogD (pH = 7.4)
3.7753406
Log P
4.953226
Molar Refractivity
57.1367
Polarizability
22.034304
Polar Surface Area
20.23
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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