Molecule

ID:30751

General Information
Structure
Molecular Formula
C₁₂H₁₄FNO₃
Molecular Mass
239.2428632
Exact Mass
239.09577153
Charge
0
InChI
InChI=1S/C12H14FNO3/c13-10-3-1-9(2-4-10)11(12(15)16)14-5-7-17-8-6-14/h1-4,11H,5-8H2,(H,15,16)
InChIKey
CQFSYUVJYISMEO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1ccc(cc1)F)N1CCOCC1
Isomeric Smiles
N1(C(C(=O)O)c2ccc(cc2)F)CCOCC1
Calculated Properties
JChem
Acid pKa
2.7341886
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.34476352
LogD (pH = 7.4)
-1.7138193
Log P
-0.002868646
Molar Refractivity
59.7215
Polarizability
23.107584
Polar Surface Area
49.77
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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