Molecule

ID:72007

General Information
Structure
Molecular Formula
C₈H₁₁Cl₃N₂O
Molecular Mass
257.54474
Exact Mass
255.99369602
Charge
0
InChI
InChI=1S/C8H11Cl3N2O/c1-4-6(5(2)13(3)12-4)7(14)8(9,10)11/h7,14H,1-3H3
InChIKey
RQFQZKJPUASTAU-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1C(C(Cl)(Cl)Cl)O)C)C
Isomeric Smiles
n1(c(c(c(n1)C)C(C(Cl)(Cl)Cl)O)C)C
Calculated Properties
JChem
Acid pKa
11.522435
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5979933
LogD (pH = 7.4)
1.5995575
Log P
1.5996107
Molar Refractivity
71.1432
Polarizability
22.435732
Polar Surface Area
38.05
Rotatable Bonds
2
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
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References
Bioactivity
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