Molecule

ID:41581

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀ClN₃O
Molecular Mass
259.691
Exact Mass
259.05123964
Charge
0
InChI
InChI=1S/C13H10ClN3O/c1-18-10-4-2-9(3-5-10)11(8-15)12-6-7-13(14)17-16-12/h2-7,11H,1H3
InChIKey
BNXJYNKMIAFMGY-UHFFFAOYSA-N
Canonic Smiles
N#CC(c1ccc(nn1)Cl)c1ccc(cc1)OC
Isomeric Smiles
n1nc(ccc1C(c1ccc(cc1)OC)C#N)Cl
Calculated Properties
JChem
Acid pKa
10.581334
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.200688
LogD (pH = 7.4)
2.200406
Log P
2.2006917
Molar Refractivity
70.6781
Polarizability
26.139688
Polar Surface Area
58.8
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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