Molecule

ID:34067

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁FN₂O₃
Molecular Mass
250.2257432
Exact Mass
250.07537044
Charge
0
InChI
InChI=1S/C12H11FN2O3/c1-18-12(17)7-9-6-11(16)15(14-9)10-4-2-8(13)3-5-10/h2-6,16H,7H2,1H3
InChIKey
SKBDAUNAQBARLR-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Cc1nn(c(c1)O)c1ccc(cc1)F
Isomeric Smiles
c1c(ccc(c1)n1c(cc(n1)CC(=O)OC)O)F
Calculated Properties
JChem
Acid pKa
6.5095797
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1171014
LogD (pH = 7.4)
1.2644736
Log P
2.1569846
Molar Refractivity
61.575
Polarizability
24.022131
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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