Molecule

ID:54865

General Information
Structure
MolImage
Molecular Formula
C₉H₆Cl₂N₂O₂
Molecular Mass
245.06214
Exact Mass
243.9806328
Charge
0
InChI
InChI=1S/C9H6Cl2N2O2/c1-2-15-9(14)8-7(11)5(3-12)6(10)4-13-8/h4H,2H2,1H3
InChIKey
QCDKAYLLFNQOQY-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ncc(c(c1Cl)C#N)Cl
Isomeric Smiles
c1(c(c(C#N)c(cn1)Cl)Cl)C(=O)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.365894
LogD (pH = 7.4)
2.365894
Log P
2.365894
Molar Refractivity
55.6342
Polarizability
21.532911
Polar Surface Area
62.98
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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