Molecule

ID:39763

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀ClN₃O₃
Molecular Mass
279.6791
Exact Mass
279.04106888
Charge
0
InChI
InChI=1S/C12H10ClN3O3/c1-2-19-12(18)9-11(17)14-10(16-15-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H,14,16,17)
InChIKey
DECCOFRXESBYIM-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1nnc(nc1O)c1ccc(cc1)Cl
Isomeric Smiles
n1c(c(nnc1c1ccc(cc1)Cl)C(=O)OCC)O
Calculated Properties
JChem
Acid pKa
11.699173
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.2159216
LogD (pH = 7.4)
3.2159007
Log P
3.2159219
Molar Refractivity
81.4978
Polarizability
26.766678
Polar Surface Area
85.2
Rotatable Bonds
4
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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