Molecule
ID:26988
General Information
Molecular Formula
C₉H₉Cl₂NO
Molecular Mass
218.07986
Exact Mass
217.00611927
Charge
0
InChI
InChI=1S/C9H9Cl2NO/c1-6(10)9(13)12-8-5-3-2-4-7(8)11/h2-6H,1H3,(H,12,13)
InChIKey
DFYYFDYUOVGYGP-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cl)C)Nc1ccccc1Cl
Isomeric Smiles
C(=O)(Nc1c(Cl)cccc1)C(Cl)C
Calculated Properties
JChem
Acid pKa
12.107575
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.9211087
LogD (pH = 7.4)
2.9211009
Log P
2.921109
Molar Refractivity
54.9729
Polarizability
20.803358
Polar Surface Area
29.1
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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