Molecule

ID:56330

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₄ClNO₂
Molecular Mass
311.76226
Exact Mass
311.07130637
Charge
0
InChI
InChI=1S/C18H14ClNO2/c1-2-22-17-10-6-4-8-13(17)16-11-14(18(19)21)12-7-3-5-9-15(12)20-16/h3-11H,2H2,1H3
InChIKey
AXHZRMDYCNVONK-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccccc1c1nc2ccccc2c(c1)C(=O)Cl
Isomeric Smiles
c1(nc2c(c(c1)C(=O)Cl)cccc2)c1c(OCC)cccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.55402
LogD (pH = 7.4)
4.554025
Log P
4.554025
Molar Refractivity
87.07
Polarizability
36.045856
Polar Surface Area
39.19
Rotatable Bonds
4
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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