Molecule

ID:67752

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)5-3-11-8-6(5)7(10)12-4-13-8/h3-4H,2H2,1H3,(H,11,12,13)
InChIKey
PCLIRPRTLSCXET-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c[nH]c2c1c(Cl)ncn2
Isomeric Smiles
c1nc2c(c(n1)Cl)c(c[nH]2)C(=O)OCC
Calculated Properties
JChem
Acid pKa
9.355061
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6437113
LogD (pH = 7.4)
1.6925421
Log P
1.7004663
Molar Refractivity
56.4014
Polarizability
21.37662
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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