Molecule

ID:86828

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄Cl₄N₂O
Molecular Mass
332.05366
Exact Mass
329.9860238
Charge
0
InChI
InChI=1S/C11H11Cl3N2.ClH.H2O/c12-3-1-2-4-16-7-15-10-5-8(13)9(14)6-11(10)16;;/h5-7H,1-4H2;1H;1H2
InChIKey
ILHXUPBZZHLGIM-UHFFFAOYSA-N
Canonic Smiles
ClCCCCn1cnc2c1cc(Cl)c(c2)Cl.O.Cl
Isomeric Smiles
n1cn(c2cc(c(cc12)Cl)Cl)CCCCCl.Cl.O
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.6816587
LogD (pH = 7.4)
3.928351
Log P
3.9330816
Molar Refractivity
68.3281
Polarizability
27.53575
Polar Surface Area
17.82
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
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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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