Molecule

ID:65005

General Information
Structure
Molecular Formula
C₉H₈ClN₃O₂
Molecular Mass
225.63172
Exact Mass
225.03050419
Charge
0
InChI
InChI=1S/C9H8ClN3O2/c1-2-15-9(14)8-11-7(10)6-4-3-5-13(6)12-8/h3-5H,2H2,1H3
InChIKey
WRARSQVGYXYTRF-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1nc(Cl)c2n(n1)ccc2
Isomeric Smiles
n1c(nc(c2n1ccc2)Cl)C(=O)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.48912
LogD (pH = 7.4)
2.48912
Log P
2.48912
Molar Refractivity
67.1
Polarizability
21.37571
Polar Surface Area
56.49
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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