Molecule

ID:5497

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆FNO₂
Molecular Mass
285.3128432
Exact Mass
285.11650698
Charge
0
InChI
InChI=1S/C17H16FNO2/c1-10(2)15-16(21-8-7-11-3-4-11)13-9-12(18)5-6-14(13)19-17(15)20/h5-6,9-11H,3-4H2,1-2H3,(H,19,20)
InChIKey
YVJFHKQYMKKIHK-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc2c(c1)c(OC#CC1CC1)c(c(=O)[nH]2)C(C)C
Isomeric Smiles
C(#CC1CC1)Oc1c(c(=O)[nH]c2c1cc(cc2)F)C(C)C
Calculated Properties
JChem
Acid pKa
12.88111
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7999
LogD (pH = 7.4)
2.7998986
Log P
2.7999
Molar Refractivity
79.7803
Polarizability
29.407871
Polar Surface Area
38.33
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.6
LOG S
-4.52
Solubility (Water)
8.62e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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