Molecule

ID:59013

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀ClNO₃
Molecular Mass
239.655
Exact Mass
239.03492087
Charge
0
InChI
InChI=1S/C11H10ClNO3/c1-15-10-3-7(6-13)8(9(14)5-12)4-11(10)16-2/h3-4H,5H2,1-2H3
InChIKey
KGEWFPQYUZNYSQ-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)c1cc(OC)c(cc1C#N)OC
Isomeric Smiles
c1(c(cc(c(c1)C#N)C(=O)CCl)OC)OC
Calculated Properties
JChem
Acid pKa
14.783105
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.6089908
LogD (pH = 7.4)
1.6089908
Log P
1.6089908
Molar Refractivity
59.862
Polarizability
22.826399
Polar Surface Area
59.32
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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