Molecule

ID:84398

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀Cl₃N₃O₅
Molecular Mass
406.6053
Exact Mass
404.96860348
Charge
0
InChI
InChI=1S/C14H10Cl3N3O5/c1-24-14(23)10-11(9-6(16)3-2-4-7(9)17)20-25-12(10)13(22)19-18-8(21)5-15/h2-4H,5H2,1H3,(H,18,21)(H,19,22)
InChIKey
QKFCHYYORDVTLW-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)NNC(=O)c1onc(c1C(=O)OC)c1c(Cl)cccc1Cl
Isomeric Smiles
n1c(c2c(cccc2Cl)Cl)c(c(o1)C(=O)NNC(=O)CCl)C(=O)OC
Calculated Properties
JChem
Acid pKa
6.331088
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.2484474
LogD (pH = 7.4)
1.5650344
Log P
2.3009691
Molar Refractivity
90.4741
Polarizability
35.345463
Polar Surface Area
110.53
Rotatable Bonds
5
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
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Molecule Details
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References
Bioactivity
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