Molecule

ID:84241

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀Cl₃NO₃
Molecular Mass
334.5824
Exact Mass
332.97262623
Charge
0
InChI
InChI=1S/C13H10Cl3NO3/c1-7-8(6-19-11(18)5-14)13(17-20-7)12-9(15)3-2-4-10(12)16/h2-4H,5-6H2,1H3
InChIKey
HMVHABMSZMONBN-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)OCc1c(C)onc1c1c(Cl)cccc1Cl
Isomeric Smiles
n1c(c2c(cccc2Cl)Cl)c(c(o1)C)COC(=O)CCl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.9896362
LogD (pH = 7.4)
3.9896371
Log P
3.9896371
Molar Refractivity
77.7441
Polarizability
31.016249
Polar Surface Area
52.33
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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