Molecule

ID:14834

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂ClNO₂
Molecular Mass
249.69288
Exact Mass
249.05565631
Charge
0
InChI
InChI=1S/C13H12ClNO2/c14-11-3-5-13(6-4-11)17-9-8-15-7-1-2-12(15)10-16/h1-7,10H,8-9H2
InChIKey
LPPOMKDZBVUPHV-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cccn1CCOc1ccc(cc1)Cl
Isomeric Smiles
n1(c(ccc1)C=O)CCOc1ccc(cc1)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.1574037
LogD (pH = 7.4)
3.1574037
Log P
3.1574037
Molar Refractivity
67.532
Polarizability
25.674908
Polar Surface Area
31.23
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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