Molecule

ID:56439

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₀ClNO₂
Molecular Mass
353.842
Exact Mass
353.11825657
Charge
0
InChI
InChI=1S/C21H20ClNO2/c1-3-4-12-25-16-10-8-15(9-11-16)19-13-18(21(22)24)17-7-5-6-14(2)20(17)23-19/h5-11,13H,3-4,12H2,1-2H3
InChIKey
SZRHZKUCESFDCP-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1ccc(cc1)c1cc(C(=O)Cl)c2c(n1)c(C)ccc2
Isomeric Smiles
n1c2c(c(cc1c1ccc(cc1)OCCCC)C(=O)Cl)cccc2C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
6.034504
LogD (pH = 7.4)
6.0345373
Log P
6.034538
Molar Refractivity
101.2362
Polarizability
41.49718
Polar Surface Area
39.19
Rotatable Bonds
6
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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