Molecule

ID:56486

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₂ClNO₂
Molecular Mass
367.86858
Exact Mass
367.13390663
Charge
0
InChI
InChI=1S/C22H22ClNO2/c1-13(2)12-26-17-7-5-6-16(10-17)20-11-19(22(23)25)18-9-14(3)8-15(4)21(18)24-20/h5-11,13H,12H2,1-4H3
InChIKey
RDWIRHNYVXNHCW-UHFFFAOYSA-N
Canonic Smiles
CC(COc1cccc(c1)c1cc(C(=O)Cl)c2c(n1)c(C)cc(c2)C)C
Isomeric Smiles
n1c2c(c(cc1c1cc(OCC(C)C)ccc1)C(=O)Cl)cc(cc2C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
6.468334
LogD (pH = 7.4)
6.468363
Log P
6.4683633
Molar Refractivity
106.148
Polarizability
43.264683
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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