Molecule

ID:62696

General Information
Structure
Molecular Formula
C₁₃H₁₆FNO₂
Molecular Mass
237.2700432
Exact Mass
237.11650698
Charge
0
InChI
InChI=1S/C13H16FNO2/c1-15-8-2-7-13(15,12(16)17)9-10-3-5-11(14)6-4-10/h3-6H,2,7-9H2,1H3,(H,16,17)
InChIKey
MODQAALOLKTDLA-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)CC1(CCCN1C)C(=O)O
Isomeric Smiles
C1(N(CCC1)C)(C(=O)O)Cc1ccc(F)cc1
Calculated Properties
JChem
Acid pKa
1.4653779
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.21309908
LogD (pH = 7.4)
-0.21338212
Log P
-0.21308503
Molar Refractivity
62.9077
Polarizability
24.2065
Polar Surface Area
40.54
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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