Molecule

ID:58342

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁Cl₂NO
Molecular Mass
256.12784
Exact Mass
255.02176934
Charge
0
InChI
InChI=1S/C12H11Cl2NO/c13-8-4-5-12(11(14)6-8)15-9-2-1-3-10(16)7-9/h4-7,15H,1-3H2
InChIKey
ZERMFKSYMXOKSG-UHFFFAOYSA-N
Canonic Smiles
O=C1CCCC(=C1)Nc1ccc(cc1Cl)Cl
Isomeric Smiles
C1CCC(=CC1=O)Nc1c(cc(cc1)Cl)Cl
Calculated Properties
JChem
Acid pKa
15.700005
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.3016546
LogD (pH = 7.4)
3.3016546
Log P
3.3016546
Molar Refractivity
68.9871
Polarizability
25.3729
Polar Surface Area
29.1
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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