Molecule

ID:86680

General Information
Structure
MolImage
Molecular Formula
C₁₂H₅Cl₃N₂O
Molecular Mass
299.5399
Exact Mass
297.94674583
Charge
0
InChI
InChI=1S/C12H5Cl3N2O/c13-8-3-9(14)5-10(4-8)18-12-2-7(6-16)1-11(15)17-12/h1-5H
InChIKey
BSSNRWIZOKSHLR-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(Oc2cc(Cl)cc(c2)Cl)nc(c1)Cl
Isomeric Smiles
n1c(cc(cc1Cl)C#N)Oc1cc(cc(c1)Cl)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.7387257
LogD (pH = 7.4)
4.7387257
Log P
4.7387257
Molar Refractivity
71.6527
Polarizability
27.37213
Polar Surface Area
45.91
Rotatable Bonds
2
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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