Molecule

ID:86677

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉ClN₂O
Molecular Mass
244.67636
Exact Mass
244.0403406
Charge
0
InChI
InChI=1S/C13H9ClN2O/c1-9-2-4-11(5-3-9)17-13-7-10(8-15)6-12(14)16-13/h2-7H,1H3
InChIKey
ZQKIQAVCNYLBDD-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(Oc2ccc(cc2)C)nc(c1)Cl
Isomeric Smiles
n1c(cc(cc1Cl)C#N)Oc1ccc(cc1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.0440574
LogD (pH = 7.4)
4.0440574
Log P
4.0440574
Molar Refractivity
67.0843
Polarizability
25.292822
Polar Surface Area
45.91
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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