Molecule

ID:18630

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁FN₂O₃
Molecular Mass
250.2257432
Exact Mass
250.07537044
Charge
0
InChI
InChI=1S/C12H11FN2O3/c13-9-6-4-8(5-7-9)12-14-10(18-15-12)2-1-3-11(16)17/h4-7H,1-3H2,(H,16,17)
InChIKey
ADZWCBJOLPWMPT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCc1onc(n1)c1ccc(cc1)F
Isomeric Smiles
n1c(noc1CCCC(=O)O)c1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
4.1989684
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4019439
LogD (pH = 7.4)
-0.3309292
Log P
2.721943
Molar Refractivity
72.2366
Polarizability
23.358372
Polar Surface Area
76.22
Rotatable Bonds
5
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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