Molecule

ID:25577

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₀ClNO₂
Molecular Mass
353.842
Exact Mass
353.11825657
Charge
0
InChI
InChI=1S/C21H20ClNO2/c1-4-12(2)14-5-7-15(8-6-14)19-11-17(21(24)25)16-9-10-18(22)13(3)20(16)23-19/h5-12H,4H2,1-3H3,(H,24,25)
InChIKey
LIPSTZJOPWNOMD-UHFFFAOYSA-N
Canonic Smiles
CCC(c1ccc(cc1)c1cc(C(=O)O)c2c(n1)c(C)c(cc2)Cl)C
Isomeric Smiles
c12nc(cc(c1ccc(c2C)Cl)C(=O)O)c1ccc(cc1)C(CC)C
Calculated Properties
JChem
Acid pKa
3.5803409
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.712689
LogD (pH = 7.4)
3.2782497
Log P
6.628603
Molar Refractivity
100.6375
Polarizability
41.18206
Polar Surface Area
50.19
Rotatable Bonds
4
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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