Molecule

ID:85568

General Information
Structure
Molecular Formula
C₁₂H₁₀Cl₂N₄O₂
Molecular Mass
313.1394
Exact Mass
312.01808094
Charge
0
InChI
InChI=1S/C12H10Cl2N4O2/c1-2-20-9(19)7-3-5-8(6-4-7)15-12-17-10(13)16-11(14)18-12/h3-6H,2H2,1H3,(H,15,16,17,18)
InChIKey
CJMBMQDRRCGPOG-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccc(cc1)Nc1nc(Cl)nc(n1)Cl
Isomeric Smiles
n1c(nc(nc1Cl)Cl)Nc1ccc(cc1)C(=O)OCC
Calculated Properties
JChem
Acid pKa
10.87915
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
4.151828
LogD (pH = 7.4)
4.151689
Log P
4.1518292
Molar Refractivity
78.7249
Polarizability
28.792614
Polar Surface Area
77.0
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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