Molecule

ID:56487

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₀ClNO₂
Molecular Mass
353.842
Exact Mass
353.11825657
Charge
0
InChI
InChI=1S/C21H20ClNO2/c1-4-9-25-19-8-6-5-7-15(19)18-12-17(21(22)24)16-11-13(2)10-14(3)20(16)23-18/h5-8,10-12H,4,9H2,1-3H3
InChIKey
PATGEZCSLTXQBV-UHFFFAOYSA-N
Canonic Smiles
CCCOc1ccccc1c1cc(C(=O)Cl)c2c(n1)c(C)cc(c2)C
Isomeric Smiles
n1c(cc(c2c1c(cc(c2)C)C)C(=O)Cl)c1c(OCCC)cccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
6.1033835
LogD (pH = 7.4)
6.1033907
Log P
6.1033907
Molar Refractivity
101.6764
Polarizability
41.422016
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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