Molecule

ID:56407

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₀ClNO₂
Molecular Mass
353.842
Exact Mass
353.11825657
Charge
0
InChI
InChI=1S/C21H20ClNO2/c1-13(2)12-25-16-6-4-5-15(10-16)20-11-18(21(22)24)17-9-14(3)7-8-19(17)23-20/h4-11,13H,12H2,1-3H3
InChIKey
PODDZNJAKPYAFE-UHFFFAOYSA-N
Canonic Smiles
CC(COc1cccc(c1)c1nc2ccc(cc2c(c1)C(=O)Cl)C)C
Isomeric Smiles
c1(c2c(nc(c1)c1cc(OCC(C)C)ccc1)ccc(c2)C)C(=O)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.9549127
LogD (pH = 7.4)
5.9549417
Log P
5.954942
Molar Refractivity
101.1068
Polarizability
41.499165
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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