Molecule

ID:62697

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇ClFNO₃
Molecular Mass
289.7303832
Exact Mass
289.08809931
Charge
0
InChI
InChI=1S/C13H16FNO3.ClH/c1-15-6-7-18-13(9-15,12(16)17)8-10-2-4-11(14)5-3-10;/h2-5H,6-9H2,1H3,(H,16,17);1H
InChIKey
FJUJXPOGHUJBNS-UHFFFAOYSA-N
Canonic Smiles
CN1CCOC(C1)(Cc1ccc(cc1)F)C(=O)O.Cl
Isomeric Smiles
C1(C(=O)O)(CN(CCO1)C)Cc1ccc(F)cc1.Cl
Calculated Properties
JChem
Acid pKa
2.8505547
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.81286424
LogD (pH = 7.4)
-1.0713823
Log P
-0.8109931
Molar Refractivity
64.4412
Polarizability
24.937517
Polar Surface Area
49.77
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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