Molecule

ID:55039

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀Cl₃NO
Molecular Mass
242.5301
Exact Mass
240.98279699
Charge
0
InChI
InChI=1S/C8H9Cl2NO.ClH/c9-7-2-1-6(5-8(7)10)12-4-3-11;/h1-2,5H,3-4,11H2;1H
InChIKey
XAGBIKYSBMHDBA-UHFFFAOYSA-N
Canonic Smiles
NCCOc1ccc(c(c1)Cl)Cl.Cl
Isomeric Smiles
c1(cc(ccc1Cl)OCCN)Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.73491776
LogD (pH = 7.4)
0.37072065
Log P
2.22668
Molar Refractivity
50.0806
Polarizability
20.0093
Polar Surface Area
35.25
Rotatable Bonds
3
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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