Molecule

ID:56465

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₂ClNO
Molecular Mass
351.86918
Exact Mass
351.13899201
Charge
0
InChI
InChI=1S/C22H22ClNO/c1-13-10-14(2)20-17(11-13)18(21(23)25)12-19(24-20)15-6-8-16(9-7-15)22(3,4)5/h6-12H,1-5H3
InChIKey
LLCISGYITOMBDD-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c2c(c1)c(cc(n2)c1ccc(cc1)C(C)(C)C)C(=O)Cl
Isomeric Smiles
n1c2c(c(cc1c1ccc(C(C)(C)C)cc1)C(=O)Cl)cc(cc2C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
6.926748
LogD (pH = 7.4)
6.9267874
Log P
6.926788
Molar Refractivity
104.6065
Polarizability
42.551186
Polar Surface Area
29.96
Rotatable Bonds
3
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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