Molecule

ID:72013

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁Cl₃N₂O
Molecular Mass
257.54474
Exact Mass
255.99369602
Charge
0
InChI
InChI=1S/C8H11Cl3N2O/c1-5(2)13-4-6(3-12-13)7(14)8(9,10)11/h3-5,7,14H,1-2H3
InChIKey
LVFLFFUCGFWOKY-UHFFFAOYSA-N
Canonic Smiles
OC(C(Cl)(Cl)Cl)c1cnn(c1)C(C)C
Isomeric Smiles
n1(cc(cn1)C(C(Cl)(Cl)Cl)O)C(C)C
Calculated Properties
JChem
Acid pKa
11.513371
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0420103
LogD (pH = 7.4)
2.0420282
Log P
2.0420623
Molar Refractivity
70.5694
Polarizability
22.579937
Polar Surface Area
38.05
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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