Molecule

ID:84372

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉Cl₄N₃O₂
Molecular Mass
381.04146
Exact Mass
378.94488726
Charge
0
InChI
InChI=1S/C13H9Cl4N3O2/c1-6-7(5-18-19-13(21)12(16)17)11(20-22-6)10-8(14)3-2-4-9(10)15/h2-5,12H,1H3,(H,19,21)
InChIKey
QIIJQSBWGBALAM-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cl)Cl)N/N=C/c1c(C)onc1c1c(Cl)cccc1Cl
Isomeric Smiles
n1c(c2c(cccc2Cl)Cl)c(c(o1)C)/C=N/NC(=O)C(Cl)Cl
Calculated Properties
JChem
Acid pKa
11.482853
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.195759
LogD (pH = 7.4)
4.195729
Log P
4.1957603
Molar Refractivity
88.5063
Polarizability
34.099125
Polar Surface Area
67.49
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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