Molecule

ID:76689

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁Cl₂N₃O₂
Molecular Mass
300.14064
Exact Mass
299.02283197
Charge
0
InChI
InChI=1S/C12H11Cl2N3O2/c1-2-9-10(11(15)19-17-9)12(18)16-8-4-6(13)3-7(14)5-8/h3-5H,2,15H2,1H3,(H,16,18)
InChIKey
OPGQBONMWDHYJV-UHFFFAOYSA-N
Canonic Smiles
CCc1noc(c1C(=O)Nc1cc(Cl)cc(c1)Cl)N
Isomeric Smiles
n1c(c(c(o1)N)C(=O)Nc1cc(cc(c1)Cl)Cl)CC
Calculated Properties
JChem
Acid pKa
9.243044
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.3798733
LogD (pH = 7.4)
3.3741565
Log P
3.3800364
Molar Refractivity
75.8152
Polarizability
27.550064
Polar Surface Area
81.15
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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