Molecule

ID:17569

General Information
Structure
Molecular Formula
C₉H₆ClN₃O₂
Molecular Mass
223.61584
Exact Mass
223.01485413
Charge
0
InChI
InChI=1S/C9H6ClN3O2/c10-8-2-1-6(3-7(8)9(14)15)13-4-11-12-5-13/h1-5H,(H,14,15)
InChIKey
MYPYOBGBVHWJOE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(ccc1Cl)n1cnnc1
Isomeric Smiles
c1(cc(n2cnnc2)ccc1Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
2.9874916
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.5528467
LogD (pH = 7.4)
-3.6386623
Log P
-0.36610004
Molar Refractivity
66.2836
Polarizability
20.815317
Polar Surface Area
68.01
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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