Molecule

ID:84526

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉ClN₂O₂
Molecular Mass
272.68646
Exact Mass
272.03525522
Charge
0
InChI
InChI=1S/C14H9ClN2O2/c15-13-6-3-11(9-17-13)14(18)19-12-4-1-10(2-5-12)7-8-16/h1-6,9H,7H2
InChIKey
DEVHJHCZBSHWGE-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccc(cc1)OC(=O)c1ccc(nc1)Cl
Isomeric Smiles
N#CCc1ccc(cc1)OC(=O)c1ccc(nc1)Cl
Calculated Properties
JChem
Acid pKa
14.033192
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.9369276
LogD (pH = 7.4)
2.9369278
Log P
2.9369278
Molar Refractivity
71.857
Polarizability
27.065376
Polar Surface Area
62.98
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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