Molecule

ID:56440

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₀ClNO₂
Molecular Mass
353.842
Exact Mass
353.11825657
Charge
0
InChI
InChI=1S/C21H20ClNO2/c1-13(2)12-25-16-9-7-15(8-10-16)19-11-18(21(22)24)17-6-4-5-14(3)20(17)23-19/h4-11,13H,12H2,1-3H3
InChIKey
ZDDHSBRDOFHAEN-UHFFFAOYSA-N
Canonic Smiles
CC(COc1ccc(cc1)c1cc(C(=O)Cl)c2c(n1)c(C)ccc2)C
Isomeric Smiles
n1c2c(c(cc1c1ccc(OCC(C)C)cc1)C(=O)Cl)cccc2C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.954908
LogD (pH = 7.4)
5.9549417
Log P
5.954942
Molar Refractivity
101.1068
Polarizability
41.49717
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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