Molecule

ID:87873

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇ClN₂O
Molecular Mass
218.63908
Exact Mass
218.02469053
Charge
0
InChI
InChI=1S/C11H7ClN2O/c1-15-9-2-3-10-7(5-9)4-8(6-13)11(12)14-10/h2-5H,1H3
InChIKey
AMFXVCDHDIEGIM-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)cc(c(n2)Cl)C#N
Isomeric Smiles
n1c(c(cc2cc(ccc12)OC)C#N)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.6535473
LogD (pH = 7.4)
2.6535473
Log P
2.6535473
Molar Refractivity
58.0302
Polarizability
23.230062
Polar Surface Area
45.91
Rotatable Bonds
1
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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