Molecule

ID:16060

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂ClNO₂
Molecular Mass
249.69288
Exact Mass
249.05565631
Charge
0
InChI
InChI=1S/C13H12ClNO2/c1-9-6-7-12(17-9)10-4-2-3-5-11(10)15-13(16)8-14/h2-7H,8H2,1H3,(H,15,16)
InChIKey
OGPBLZDHOJMBPT-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ccccc1c1ccc(o1)C
Isomeric Smiles
c1(oc(cc1)C)c1c(NC(=O)CCl)cccc1
Calculated Properties
JChem
Acid pKa
12.484835
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.6553333
LogD (pH = 7.4)
2.65533
Log P
2.6553333
Molar Refractivity
68.351
Polarizability
26.60382
Polar Surface Area
42.24
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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