Molecule

ID:45680

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅Cl₄NO₂
Molecular Mass
311.0329
Exact Mass
308.98568945
Charge
0
InChI
InChI=1S/C9H14Cl3NO2.ClH/c10-9(11,12)8(14)15-6-4-7-3-1-2-5-13-7;/h7,13H,1-6H2;1H
InChIKey
PPXCBQVNFFDNHE-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cl)(Cl)Cl)OCCC1CCCCN1.Cl
Isomeric Smiles
C(C(=O)OCCC1NCCCC1)(Cl)(Cl)Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.9509182
LogD (pH = 7.4)
-0.49342853
Log P
2.2806263
Molar Refractivity
62.3294
Polarizability
24.570734
Polar Surface Area
38.33
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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