Molecule

ID:15670

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉ClN₂O₂
Molecular Mass
224.64366
Exact Mass
224.03525522
Charge
0
InChI
InChI=1S/C10H8N2O2.ClH/c13-10(14)8-3-1-4-9(7-8)12-6-2-5-11-12;/h1-7H,(H,13,14);1H
InChIKey
ZKDTWQNRQYXIGU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1)n1cccn1.Cl
Isomeric Smiles
c1c(cc(cc1)n1nccc1)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
3.940899
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.14814854
LogD (pH = 7.4)
-1.4765332
Log P
1.7166473
Molar Refractivity
51.6759
Polarizability
19.730062
Polar Surface Area
55.12
Rotatable Bonds
2
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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