Molecule

ID:86685

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁Cl₂N₅O₂
Molecular Mass
340.16474
Exact Mass
339.02897998
Charge
0
InChI
InChI=1S/C13H11Cl2N5O2/c1-7-6-10(18-12(15)16-7)11(21)19-20-13(22)17-9-4-2-8(14)3-5-9/h2-6H,1H3,(H,19,21)(H2,17,20,22)
InChIKey
ZDZMRLVYSMQVKV-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)Cl)NNC(=O)c1cc(C)nc(n1)Cl
Isomeric Smiles
n1c(nc(cc1C(=O)NNC(=O)Nc1ccc(cc1)Cl)C)Cl
Calculated Properties
JChem
Acid pKa
11.215881
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.24844
LogD (pH = 7.4)
2.2483819
Log P
2.248441
Molar Refractivity
84.3213
Polarizability
30.95258
Polar Surface Area
96.01
Rotatable Bonds
3
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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