Molecule

ID:76734

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀Cl₂N₄O₂
Molecular Mass
289.118
Exact Mass
288.01808094
Charge
0
InChI
InChI=1S/C10H9ClN4O2.ClH/c11-8-3-1-7(2-4-8)9(5-10(16)17)15-6-12-13-14-15;/h1-4,6,9H,5H2,(H,16,17);1H
InChIKey
GXJVWVCLGFDNTP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(n1cnnn1)c1ccc(cc1)Cl.Cl
Isomeric Smiles
n1nncn1C(c1ccc(cc1)Cl)CC(=O)O.Cl
Calculated Properties
JChem
Acid pKa
3.5940685
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.44509715
LogD (pH = 7.4)
-1.8891114
Log P
1.4559926
Molar Refractivity
73.4062
Polarizability
23.02346
Polar Surface Area
80.9
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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