Molecule
ID:80845
General Information
Molecular Formula
C₁₃H₇Cl₄N₃O
Molecular Mass
363.02618
Exact Mass
360.93432258
Charge
0
InChI
InChI=1S/C13H7Cl4N3O/c14-9-2-1-3-10(15)8(9)6-18-20-13(21)7-4-11(16)19-12(17)5-7/h1-6H,(H,20,21)
InChIKey
HLEQQHDGZQCYLU-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(Cl)cc(c1)C(=O)N/N=C/c1c(Cl)cccc1Cl
Isomeric Smiles
n1c(cc(cc1Cl)C(=O)N/N=C/c1c(cccc1Cl)Cl)Cl
Calculated Properties
JChem
Acid pKa
9.280165
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.6019316
LogD (pH = 7.4)
4.596962
Log P
4.6019955
Molar Refractivity
87.4204
Polarizability
32.23295
Polar Surface Area
54.35
Rotatable Bonds
3
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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