Molecule

ID:79212

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅Cl₂NO
Molecular Mass
260.1596
Exact Mass
259.05306947
Charge
0
InChI
InChI=1S/C12H15Cl2NO/c1-9-4-2-5-11(14)10(9)8-15-12(16)6-3-7-13/h2,4-5H,3,6-8H2,1H3,(H,15,16)
InChIKey
KOAYBHKYMHZHLY-UHFFFAOYSA-N
Canonic Smiles
ClCCCC(=O)NCc1c(C)cccc1Cl
Isomeric Smiles
N(C(=O)CCCCl)Cc1c(cccc1C)Cl
Calculated Properties
JChem
Acid pKa
13.892255
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.0983446
LogD (pH = 7.4)
3.0983446
Log P
3.0983446
Molar Refractivity
68.0288
Polarizability
26.21637
Polar Surface Area
29.1
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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