Molecule

ID:86430

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇Cl₄N₃O
Molecular Mass
351.01548
Exact Mass
348.93432258
Charge
0
InChI
InChI=1S/C12H7Cl4N3O/c13-7-2-1-3-8(14)11(7)18-19-12(20)6-4-9(15)17-10(16)5-6/h1-5,18H,(H,19,20)
InChIKey
TUYFIOUGZIAYMZ-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(Cl)cc(c1)C(=O)NNc1c(Cl)cccc1Cl
Isomeric Smiles
n1c(cc(cc1Cl)C(=O)NNc1c(cccc1Cl)Cl)Cl
Calculated Properties
JChem
Acid pKa
12.311097
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.56495
LogD (pH = 7.4)
4.564945
Log P
4.56495
Molar Refractivity
84.0019
Polarizability
30.826809
Polar Surface Area
54.02
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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