Molecule

ID:56483

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₀ClNO₂
Molecular Mass
353.842
Exact Mass
353.11825657
Charge
0
InChI
InChI=1S/C21H20ClNO2/c1-4-8-25-16-7-5-6-15(11-16)19-12-18(21(22)24)17-10-13(2)9-14(3)20(17)23-19/h5-7,9-12H,4,8H2,1-3H3
InChIKey
QNRLYXFYXQPCBI-UHFFFAOYSA-N
Canonic Smiles
CCCOc1cccc(c1)c1cc(C(=O)Cl)c2c(n1)c(C)cc(c2)C
Isomeric Smiles
n1c2c(c(cc1c1cc(OCCC)ccc1)C(=O)Cl)cc(cc2C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
6.1033616
LogD (pH = 7.4)
6.10339
Log P
6.1033907
Molar Refractivity
101.6764
Polarizability
41.41822
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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