Molecule

ID:70774

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁Cl₂NO
Molecular Mass
256.12784
Exact Mass
255.02176934
Charge
0
InChI
InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16)
InChIKey
PHNUZKMIPFFYSO-UHFFFAOYSA-N
Canonic Smiles
C#CC(NC(=O)c1cc(Cl)cc(c1)Cl)(C)C
Isomeric Smiles
C(=O)(c1cc(cc(c1)Cl)Cl)NC(C#C)(C)C
Calculated Properties
JChem
Acid pKa
14.207431
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.1808863
LogD (pH = 7.4)
3.1808863
Log P
3.1808863
Molar Refractivity
66.2799
Polarizability
25.048582
Polar Surface Area
29.1
Rotatable Bonds
2
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
No Data Available
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Molecule Details
References
Bioactivity
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