Molecule

ID:23182

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉ClN₂O₂
Molecular Mass
318.79796
Exact Mass
318.11350554
Charge
0
InChI
InChI=1S/C17H19ClN2O2/c1-11(2)10-22-14-6-3-12(4-7-14)17(21)20-13-5-8-15(18)16(19)9-13/h3-9,11H,10,19H2,1-2H3,(H,20,21)
InChIKey
WQQJMFKGQHQBTF-UHFFFAOYSA-N
Canonic Smiles
CC(COc1ccc(cc1)C(=O)Nc1ccc(c(c1)N)Cl)C
Isomeric Smiles
C(=O)(Nc1cc(c(cc1)Cl)N)c1ccc(OCC(C)C)cc1
Calculated Properties
JChem
Acid pKa
12.702362
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.9266126
LogD (pH = 7.4)
3.9268758
Log P
3.9268813
Molar Refractivity
91.3041
Polarizability
33.98295
Polar Surface Area
64.35
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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