Molecule

ID:19980

General Information
Structure
Molecular Formula
C₁₃H₁₂FNO
Molecular Mass
217.2388832
Exact Mass
217.09029223
Charge
0
InChI
InChI=1S/C13H12FNO/c1-9-4-2-3-5-12(9)16-13-7-6-10(14)8-11(13)15/h2-8H,15H2,1H3
InChIKey
ODSLPPLJQSQGRW-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)N)Oc1ccccc1C
Isomeric Smiles
O(c1c(cc(cc1)F)N)c1c(C)cccc1
Calculated Properties
JChem
Acid pKa
19.130678
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.3005817
LogD (pH = 7.4)
3.3007286
Log P
3.3007305
Molar Refractivity
62.2568
Polarizability
23.21093
Polar Surface Area
35.25
Rotatable Bonds
2
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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