Molecule
ID:124862
General Information
Molecular Formula
C₈H₆Cl₂N₄
Molecular Mass
229.06604
Exact Mass
227.99695157
Charge
0
InChI
InChI=1S/C8H6Cl2N4/c9-6-7(10)14(4-13-6)8-5(11)2-1-3-12-8/h1-4H,11H2
InChIKey
DWLPSJGQCYGINQ-UHFFFAOYSA-N
Canonic Smiles
Nc1cccnc1n1cnc(c1Cl)Cl
Isomeric Smiles
n1(c(c(nc1)Cl)Cl)c1ncccc1N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.86006874
LogD (pH = 7.4)
0.8855649
Log P
0.8859
Molar Refractivity
67.5354
Polarizability
20.959206
Polar Surface Area
56.73
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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