Molecule
ID:99978
General Information
Molecular Formula
C₁₂H₁₄FNO₂
Molecular Mass
223.2434632
Exact Mass
223.10085691
Charge
0
InChI
InChI=1S/C12H14FNO2/c13-8-4-5-11-10(7-8)9(12(16)14-11)3-1-2-6-15/h4-5,7,9,15H,1-3,6H2,(H,14,16)
InChIKey
BJTPHHHQUXBPKI-UHFFFAOYSA-N
Canonic Smiles
OCCCCC1C(=O)Nc2c1cc(F)cc2
Isomeric Smiles
N1C(=O)C(c2cc(ccc12)F)CCCCO
Calculated Properties
JChem
Acid pKa
13.2714
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.6547657
LogD (pH = 7.4)
1.6547652
Log P
1.6547657
Molar Refractivity
60.1075
Polarizability
22.160433
Polar Surface Area
49.33
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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