Molecule

ID:23625

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂FNO₂
Molecular Mass
233.2382832
Exact Mass
233.08520685
Charge
0
InChI
InChI=1S/C13H12FNO2/c14-7-4-5-11-10(6-7)8-2-1-3-9(8)12(15-11)13(16)17/h1-2,4-6,8-9,12,15H,3H2,(H,16,17)
InChIKey
MYWYIHKEXNJAGX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1Nc2ccc(cc2C2C1CC=C2)F
Isomeric Smiles
N1C(C2C(c3c1ccc(c3)F)C=CC2)C(=O)O
Calculated Properties
JChem
Acid pKa
2.494349
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.4149412
LogD (pH = 7.4)
-1.1427745
Log P
1.310192
Molar Refractivity
63.1443
Polarizability
22.871674
Polar Surface Area
49.33
Rotatable Bonds
1
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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