Molecule

ID:105134

General Information
Structure
Molecular Formula
C₂₂H₁₉Cl₂NO₃
Molecular Mass
416.29716
Exact Mass
415.07419883
Charge
0
InChI
InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3
InChIKey
KAATUXNTWXVJKI-UHFFFAOYSA-N
Canonic Smiles
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl
Isomeric Smiles
CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
Calculated Properties
JChem
Acid pKa
10.619197
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.4439845
LogD (pH = 7.4)
5.443726
Log P
5.443988
Molar Refractivity
119.0916
Polarizability
42.396534
Polar Surface Area
59.32
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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