Molecule
ID:81030
General Information
Molecular Formula
C₁₄H₈Cl₅N₃O₃
Molecular Mass
443.49662
Exact Mass
440.90082953
Charge
0
InChI
InChI=1S/C14H8Cl5N3O3/c1-5-10(20-14(24)21-13(23)9(17)12(18)19)11(22-25-5)8-6(15)3-2-4-7(8)16/h2-4H,1H3,(H2,20,21,23,24)
InChIKey
GFKKOPDWPLZGCY-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1c(C)onc1c1c(Cl)cccc1Cl)NC(=O)C(=C(Cl)Cl)Cl
Isomeric Smiles
n1c(c2c(cccc2Cl)Cl)c(c(o1)C)NC(=O)NC(=O)C(=C(Cl)Cl)Cl
Calculated Properties
JChem
Acid pKa
8.037672
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.569621
LogD (pH = 7.4)
4.482011
Log P
4.570864
Molar Refractivity
109.9677
Polarizability
38.19232
Polar Surface Area
84.23
Rotatable Bonds
2
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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