Molecule

ID:80025

General Information
Structure
Molecular Formula
C₁₁H₁₁Cl₃N₂O
Molecular Mass
293.57684
Exact Mass
291.99369602
Charge
0
InChI
InChI=1S/C11H11Cl3N2O/c1-17-8-4-2-7(3-5-8)9-6-10(16-15-9)11(12,13)14/h2-5,10,16H,6H2,1H3
InChIKey
JWWCZHCADYYNMB-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C1=NNC(C1)C(Cl)(Cl)Cl
Isomeric Smiles
N1=C(c2ccc(cc2)OC)CC(N1)C(Cl)(Cl)Cl
Calculated Properties
JChem
Acid pKa
19.872927
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8861008
LogD (pH = 7.4)
2.8863456
Log P
2.8863487
Molar Refractivity
81.5577
Polarizability
27.22692
Polar Surface Area
33.62
Rotatable Bonds
3
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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