Molecule

ID:31398

General Information
Structure
Molecular Formula
C₁₁H₁₃FO₂
Molecular Mass
196.2181232
Exact Mass
196.08995788
Charge
0
InChI
InChI=1S/C11H13FO2/c1-8-7-9(5-6-10(8)12)3-2-4-11(13)14/h5-7H,2-4H2,1H3,(H,13,14)
InChIKey
FULMKQGHCXYECN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCc1ccc(c(c1)C)F
Isomeric Smiles
c1(c(ccc(c1)CCCC(=O)O)F)C
Calculated Properties
JChem
Acid pKa
4.3654923
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9927452
LogD (pH = 7.4)
0.24189351
Log P
3.1562548
Molar Refractivity
51.8252
Polarizability
19.656874
Polar Surface Area
37.3
Rotatable Bonds
4
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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