Molecule

ID:50031

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁ClN₂O
Molecular Mass
234.68154
Exact Mass
234.05599066
Charge
0
InChI
InChI=1S/C12H11ClN2O/c1-16-10-7-5-9(6-8-10)14-12-4-2-3-11(13)15-12/h2-8H,1H3,(H,14,15)
InChIKey
YVKOXAULEULELT-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)Nc1cccc(n1)Cl
Isomeric Smiles
n1c(Nc2ccc(cc2)OC)cccc1Cl
Calculated Properties
JChem
Acid pKa
17.14295
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.4564683
LogD (pH = 7.4)
3.4565067
Log P
3.4565072
Molar Refractivity
65.0301
Polarizability
24.606836
Polar Surface Area
34.15
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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