Molecule

ID:24579

General Information
Structure
MolImage
Molecular Formula
C₉H₉Cl₅N₂
Molecular Mass
322.44616
Exact Mass
319.9208367
Charge
0
InChI
InChI=1S/C9H9Cl5N2/c10-4-5(11)7(13)9(8(14)6(4)12)16-3-1-2-15/h16H,1-3,15H2
InChIKey
NKPRURUZCABLLJ-UHFFFAOYSA-N
Canonic Smiles
NCCCNc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl
Isomeric Smiles
c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)NCCCN
Calculated Properties
JChem
Acid pKa
15.3474245
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.71803886
LogD (pH = 7.4)
1.4042495
Log P
3.7292233
Molar Refractivity
73.091
Polarizability
28.20044
Polar Surface Area
38.05
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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