Molecule

ID:115227

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁FN₂O₃
Molecular Mass
250.2257432
Exact Mass
250.07537044
Charge
0
InChI
InChI=1S/C12H11FN2O3/c1-2-18-10-7-15(14-11(10)12(16)17)9-5-3-8(13)4-6-9/h3-7H,2H2,1H3,(H,16,17)
InChIKey
CYRVFNZBVRWBGQ-UHFFFAOYSA-N
Canonic Smiles
CCOc1cn(nc1C(=O)O)c1ccc(cc1)F
Isomeric Smiles
n1c(c(cn1c1ccc(cc1)F)OCC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8149464
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.75656646
LogD (pH = 7.4)
-0.8111227
Log P
2.4443362
Molar Refractivity
62.7321
Polarizability
23.840647
Polar Surface Area
64.35
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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