Molecule

ID:43706

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂Cl₂N₂O
Molecular Mass
247.12108
Exact Mass
246.03266837
Charge
0
InChI
InChI=1S/C10H12Cl2N2O/c1-7-2-3-8(6-9(7)12)14-10(15)13-5-4-11/h2-3,6H,4-5H2,1H3,(H2,13,14,15)
InChIKey
JJAJCWGIDJCMPF-UHFFFAOYSA-N
Canonic Smiles
ClCCNC(=O)Nc1ccc(c(c1)Cl)C
Isomeric Smiles
C(=O)(Nc1cc(c(cc1)C)Cl)NCCCl
Calculated Properties
JChem
Acid pKa
13.644252
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
2.8830426
LogD (pH = 7.4)
2.8830423
Log P
2.8830426
Molar Refractivity
63.6837
Polarizability
23.699955
Polar Surface Area
41.13
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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