Molecule

ID:82153

General Information
Structure
Molecular Formula
C₁₄H₉Cl₄N₅O
Molecular Mass
405.06616
Exact Mass
402.95612065
Charge
0
InChI
InChI=1S/C14H9Cl4N5O/c15-10-9-11(20-6-19-10)23(7-21-9)13(14(16,17)18)22-12(24)8-4-2-1-3-5-8/h1-7,13H,(H,22,24)
InChIKey
CKEIVLMPZVAONZ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)NC(C(Cl)(Cl)Cl)n1cnc2c1ncnc2Cl
Isomeric Smiles
n1(c2c(c(ncn2)Cl)nc1)C(NC(=O)c1ccccc1)C(Cl)(Cl)Cl
Calculated Properties
JChem
Acid pKa
8.445729
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.5245798
LogD (pH = 7.4)
3.495385
Log P
3.528425
Molar Refractivity
95.1044
Polarizability
35.998363
Polar Surface Area
72.7
Rotatable Bonds
4
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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