Molecule

ID:54061

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃Cl₃N₂O
Molecular Mass
307.60342
Exact Mass
306.00934609
Charge
0
InChI
InChI=1S/C12H12Cl2N2O.ClH/c13-10-2-1-9(7-11(10)14)12(8-15)16-3-5-17-6-4-16;/h1-2,7,12H,3-6H2;1H
InChIKey
MOFIJIHSEUEUED-UHFFFAOYSA-N
Canonic Smiles
N#CC(c1ccc(c(c1)Cl)Cl)N1CCOCC1.Cl
Isomeric Smiles
c1(c(ccc(c1)C(N1CCOCC1)C#N)Cl)Cl.Cl
Calculated Properties
JChem
Acid pKa
14.090563
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.6520672
LogD (pH = 7.4)
2.6521192
Log P
2.6521199
Molar Refractivity
68.094
Polarizability
26.51171
Polar Surface Area
36.26
Rotatable Bonds
2
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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