Molecule

ID:85914

General Information
Structure
MolImage
Molecular Formula
C₉H₅Cl₃N₂O
Molecular Mass
263.5078
Exact Mass
261.94674583
Charge
0
InChI
InChI=1S/C9H5Cl3N2O/c10-9(11,12)8-13-6-4-2-1-3-5(6)7(15)14-8/h1-4H,(H,13,14,15)
InChIKey
BFLBZZSGIIUGIX-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c(nc2c1cccc2)C(Cl)(Cl)Cl
Isomeric Smiles
[nH]1c(nc2ccccc2c1=O)C(Cl)(Cl)Cl
Calculated Properties
JChem
Acid pKa
8.975738
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5256987
LogD (pH = 7.4)
2.5157592
Log P
2.5258288
Molar Refractivity
62.9045
Polarizability
22.53271
Polar Surface Area
41.46
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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