Molecule

ID:34079

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁Cl₂NO
Molecular Mass
208.08504
Exact Mass
207.02176934
Charge
0
InChI
InChI=1S/C8H10ClNO.ClH/c1-5-4-10-7(3-9)6(2)8(5)11;/h4H,3H2,1-2H3,(H,10,11);1H
InChIKey
YNIZGTNVZBMWFI-UHFFFAOYSA-N
Canonic Smiles
Cc1c(CCl)[nH]cc(c1=O)C.Cl
Isomeric Smiles
c1([nH]cc(c(=O)c1C)C)CCl.Cl
Calculated Properties
JChem
Acid pKa
9.9964075
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5745934
LogD (pH = 7.4)
1.5735611
Log P
1.5746073
Molar Refractivity
46.7444
Polarizability
17.30025
Polar Surface Area
29.1
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
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Molecule Details
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References
Bioactivity
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