Molecule

ID:36946

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉ClN₂O₂
Molecular Mass
248.66506
Exact Mass
248.03525522
Charge
0
InChI
InChI=1S/C12H9ClN2O2/c13-8-3-1-4-9(7-8)17-12-10(11(14)16)5-2-6-15-12/h1-7H,(H2,14,16)
InChIKey
CZSWNYIDVFMMTR-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)Oc1ncccc1C(=O)N
Isomeric Smiles
c1cnc(c(c1)C(=O)N)Oc1cccc(c1)Cl
Calculated Properties
JChem
Acid pKa
12.484357
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3049963
LogD (pH = 7.4)
2.3050063
Log P
2.3050032
Molar Refractivity
64.3386
Polarizability
24.496298
Polar Surface Area
65.21
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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