Molecule

ID:25535

General Information
Structure
Molecular Formula
C₁₇H₁₁Cl₂NO₂
Molecular Mass
332.18074
Exact Mass
331.01668396
Charge
0
InChI
InChI=1S/C17H11Cl2NO2/c1-9-13(18)7-6-10-12(17(21)22)8-15(20-16(9)10)11-4-2-3-5-14(11)19/h2-8H,1H3,(H,21,22)
InChIKey
AWZFEADCCFMMDL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(nc2c1ccc(c2C)Cl)c1ccccc1Cl
Isomeric Smiles
c12nc(cc(c1ccc(c2C)Cl)C(=O)O)c1c(Cl)cccc1
Calculated Properties
JChem
Acid pKa
3.5779958
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.6262844
LogD (pH = 7.4)
2.192406
Log P
5.54307
Molar Refractivity
86.6505
Polarizability
35.727894
Polar Surface Area
50.19
Rotatable Bonds
2
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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