Molecule

ID:56463

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₂ClNO
Molecular Mass
351.86918
Exact Mass
351.13899201
Charge
0
InChI
InChI=1S/C22H22ClNO/c1-4-5-6-16-7-9-17(10-8-16)20-13-19(22(23)25)18-12-14(2)11-15(3)21(18)24-20/h7-13H,4-6H2,1-3H3
InChIKey
ZFAJVFSBYNGWJB-UHFFFAOYSA-N
Canonic Smiles
CCCCc1ccc(cc1)c1cc(C(=O)Cl)c2c(n1)c(C)cc(c2)C
Isomeric Smiles
n1c2c(c(cc1c1ccc(cc1)CCCC)C(=O)Cl)cc(cc2C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
7.2288184
LogD (pH = 7.4)
7.2288585
Log P
7.228859
Molar Refractivity
104.7848
Polarizability
42.552532
Polar Surface Area
29.96
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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