Molecule

ID:19408

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂FNO
Molecular Mass
217.2388832
Exact Mass
217.09029223
Charge
0
InChI
InChI=1S/C13H12FNO/c1-16-11-4-2-3-9(7-11)10-5-6-13(15)12(14)8-10/h2-8H,15H2,1H3
InChIKey
VRDXXLMDZOTSRM-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)c1ccc(c(c1)F)N
Isomeric Smiles
c1(cc(c(cc1)N)F)c1cc(OC)ccc1
Calculated Properties
JChem
Acid pKa
18.96571
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7763138
LogD (pH = 7.4)
2.7765727
Log P
2.7765758
Molar Refractivity
62.5742
Polarizability
24.584352
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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