Molecule

ID:86238

General Information
Structure
MolImage
Molecular Formula
C₁₃H₇Cl₄N₃O
Molecular Mass
363.02618
Exact Mass
360.93432258
Charge
0
InChI
InChI=1S/C13H7Cl4N3O/c14-7-4-8(12(17)18-5-7)13(21)20-19-6-9-10(15)2-1-3-11(9)16/h1-6H,(H,20,21)
InChIKey
MMKXCZZLZFZPGJ-UHFFFAOYSA-N
Canonic Smiles
Clc1cnc(c(c1)C(=O)N/N=C/c1c(Cl)cccc1Cl)Cl
Isomeric Smiles
n1c(c(cc(c1)Cl)C(=O)N/N=C/c1c(cccc1Cl)Cl)Cl
Calculated Properties
JChem
Acid pKa
8.507234
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.3814397
LogD (pH = 7.4)
4.3530025
Log P
4.3818183
Molar Refractivity
86.3591
Polarizability
32.197464
Polar Surface Area
54.35
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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