Molecule

ID:56406

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₀ClNO₂
Molecular Mass
353.842
Exact Mass
353.11825657
Charge
0
InChI
InChI=1S/C21H20ClNO2/c1-3-4-10-25-16-7-5-6-15(12-16)20-13-18(21(22)24)17-11-14(2)8-9-19(17)23-20/h5-9,11-13H,3-4,10H2,1-2H3
InChIKey
LFACHMYPGRDGJT-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1cccc(c1)c1nc2ccc(cc2c(c1)C(=O)Cl)C
Isomeric Smiles
c1(c2c(nc(c1)c1cc(OCCCC)ccc1)ccc(c2)C)C(=O)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
6.0345087
LogD (pH = 7.4)
6.0345373
Log P
6.034538
Molar Refractivity
101.2362
Polarizability
41.499176
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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