Molecule

ID:60904

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉Cl₂NO₃
Molecular Mass
286.11076
Exact Mass
284.99594851
Charge
0
InChI
InChI=1S/C12H9Cl2NO3/c1-2-18-8-6-4-3-5-7(8)15-11(16)9(13)10(14)12(15)17/h3-6H,2H2,1H3
InChIKey
DSUWYIVXPBNPAQ-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccccc1N1C(=O)C(=C(C1=O)Cl)Cl
Isomeric Smiles
N1(C(=O)C(=C(C1=O)Cl)Cl)c1c(OCC)cccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.2227728
LogD (pH = 7.4)
2.2227728
Log P
2.2227728
Molar Refractivity
68.8201
Polarizability
26.16892
Polar Surface Area
46.61
Rotatable Bonds
3
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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