Molecule

ID:56337

General Information
Structure
Molecular Formula
C₂₀H₁₈ClNO₂
Molecular Mass
339.81542
Exact Mass
339.1026065
Charge
0
InChI
InChI=1S/C20H18ClNO2/c1-13(2)12-24-15-9-7-14(8-10-15)19-11-17(20(21)23)16-5-3-4-6-18(16)22-19/h3-11,13H,12H2,1-2H3
InChIKey
QQJZYARCNPUYQI-UHFFFAOYSA-N
Canonic Smiles
CC(COc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)Cl)C
Isomeric Smiles
c1(cc(nc2c1cccc2)c1ccc(OCC(C)C)cc1)C(=O)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.4414854
LogD (pH = 7.4)
5.44152
Log P
5.4415207
Molar Refractivity
96.0656
Polarizability
39.731667
Polar Surface Area
39.19
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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