Molecule

ID:25569

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₆ClNO₂
Molecular Mass
325.78884
Exact Mass
325.08695644
Charge
0
InChI
InChI=1S/C19H16ClNO2/c1-3-12-4-6-13(7-5-12)17-10-15(19(22)23)14-8-9-16(20)11(2)18(14)21-17/h4-10H,3H2,1-2H3,(H,22,23)
InChIKey
SLASEFQPBKTKLB-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(cc1)c1cc(C(=O)O)c2c(n1)c(C)c(cc2)Cl
Isomeric Smiles
c12nc(cc(c1ccc(c2C)Cl)C(=O)O)c1ccc(cc1)CC
Calculated Properties
JChem
Acid pKa
3.5803716
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.981105
LogD (pH = 7.4)
2.5466635
Log P
5.897015
Molar Refractivity
91.4879
Polarizability
37.49058
Polar Surface Area
50.19
Rotatable Bonds
3
Lipinski's Rule of Five
false
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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