Molecule

ID:86406

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁Cl₃N₂O
Molecular Mass
317.59824
Exact Mass
315.99369602
Charge
0
InChI
InChI=1S/C13H11Cl3N2O/c1-2-3-12-11(13(16)19)7-17-18(12)10-5-8(14)4-9(15)6-10/h4-7H,2-3H2,1H3
InChIKey
TZOYLCXIRKLUQO-UHFFFAOYSA-N
Canonic Smiles
CCCc1c(cnn1c1cc(Cl)cc(c1)Cl)C(=O)Cl
Isomeric Smiles
n1(c2cc(cc(c2)Cl)Cl)c(c(C(=O)Cl)cn1)CCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.6247034
LogD (pH = 7.4)
4.624718
Log P
4.6247187
Molar Refractivity
79.4187
Polarizability
30.406765
Polar Surface Area
34.89
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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