Molecule

ID:99846

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅FN₂O₂
Molecular Mass
250.2688032
Exact Mass
250.11175595
Charge
0
InChI
InChI=1S/C13H15FN2O2/c1-2-18-13(17)11(15)5-8-7-16-12-4-3-9(14)6-10(8)12/h3-4,6-7,11,16H,2,5,15H2,1H3
InChIKey
DHTFJAFPZBGEKP-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(Cc1c[nH]c2c1cc(F)cc2)N
Isomeric Smiles
[nH]1c2ccc(cc2c(c1)CC(C(=O)OCC)N)F
Calculated Properties
JChem
Acid pKa
16.218258
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.39102072
LogD (pH = 7.4)
1.6963619
Log P
1.821781
Molar Refractivity
65.9369
Polarizability
26.677284
Polar Surface Area
68.11
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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