Molecule

ID:54914

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClN₃O₂
Molecular Mass
225.63172
Exact Mass
225.03050419
Charge
0
InChI
InChI=1S/C9H8ClN3O2/c1-2-15-9(14)6-3-5-7(10)11-4-12-8(5)13-6/h3-4H,2H2,1H3,(H,11,12,13)
InChIKey
BMVGJDTURCUCNP-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc2c([nH]1)ncnc2Cl
Isomeric Smiles
c1nc2c(c(n1)Cl)cc([nH]2)C(=O)OCC
Calculated Properties
JChem
Acid pKa
8.446669
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6025621
LogD (pH = 7.4)
1.5830262
Log P
1.6204674
Molar Refractivity
56.2789
Polarizability
21.37405
Polar Surface Area
67.87
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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