Molecule

ID:20004

General Information
Structure
Molecular Formula
C₁₃H₁₂FNO₂
Molecular Mass
233.2382832
Exact Mass
233.08520685
Charge
0
InChI
InChI=1S/C13H12FNO2/c1-16-10-3-5-11(6-4-10)17-13-7-2-9(14)8-12(13)15/h2-8H,15H2,1H3
InChIKey
PTPPMKVHUHKRCV-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)Oc1ccc(cc1N)F
Isomeric Smiles
c1(c(cc(cc1)F)N)Oc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
19.136524
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.629516
LogD (pH = 7.4)
2.6296363
Log P
2.6296377
Molar Refractivity
63.6788
Polarizability
23.976387
Polar Surface Area
44.48
Rotatable Bonds
3
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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