Molecule

ID:84530

General Information
Structure
Molecular Formula
C₁₃H₁₀Cl₂N₂O
Molecular Mass
281.1373
Exact Mass
280.01701831
Charge
0
InChI
InChI=1S/C13H10Cl2N2O/c14-10-5-3-9(4-6-10)8-17-13(18)11-2-1-7-16-12(11)15/h1-7H,8H2,(H,17,18)
InChIKey
DFKQEJKCLLBHCN-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)CNC(=O)c1cccnc1Cl
Isomeric Smiles
N(C(=O)c1c(nccc1)Cl)Cc1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
12.583062
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.982628
LogD (pH = 7.4)
2.982627
Log P
2.9826293
Molar Refractivity
73.1597
Polarizability
27.54243
Polar Surface Area
41.99
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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