Molecule

ID:84494

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉Cl₂N₅O
Molecular Mass
310.13876
Exact Mass
309.01841529
Charge
0
InChI
InChI=1S/C12H9Cl2N5O/c13-9-5-7(6-10(14)17-9)12(20)19-18-11(15)8-3-1-2-4-16-8/h1-6H,(H2,15,18)(H,19,20)
InChIKey
SDYBBTJPQTVFSB-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(Cl)cc(c1)C(=O)NNC(=N)c1ccccn1
Isomeric Smiles
n1c(cc(cc1Cl)C(=O)NNC(=N)c1ccccn1)Cl
Calculated Properties
JChem
Acid pKa
12.498955
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.9727536
LogD (pH = 7.4)
1.7895031
Log P
1.8222219
Molar Refractivity
98.8061
Polarizability
28.647705
Polar Surface Area
90.76
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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