Molecule

ID:35885

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁ClN₂O₂
Molecular Mass
250.68094
Exact Mass
250.05090528
Charge
0
InChI
InChI=1S/C12H11ClN2O2/c1-2-17-11-4-3-8(5-10(11)13)12-9(7-16)6-14-15-12/h3-7H,2H2,1H3,(H,14,15)
InChIKey
RLCRFZUDXDARPS-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1Cl)c1n[nH]cc1C=O
Isomeric Smiles
c1(c(n[nH]c1)c1cc(c(cc1)OCC)Cl)C=O
Calculated Properties
JChem
Acid pKa
12.759153
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.826147
LogD (pH = 7.4)
2.826187
Log P
2.8261893
Molar Refractivity
67.1102
Polarizability
26.228643
Polar Surface Area
54.98
Rotatable Bonds
4
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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