Molecule
ID:123658
General Information
Molecular Formula
C₁₁H₈ClFN₂O₂
Molecular Mass
254.6448232
Exact Mass
254.02583341
Charge
0
InChI
InChI=1S/C11H8ClFN2O2/c1-6-8(11(16)17)5-14-15(6)10-3-2-7(12)4-9(10)13/h2-5H,1H3,(H,16,17)
InChIKey
FHPUXCOYCHVOGG-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)F)n1ncc(c1C)C(=O)O
Isomeric Smiles
n1(c(c(cn1)C(=O)O)C)c1c(cc(cc1)Cl)F
Calculated Properties
JChem
Acid pKa
3.2515628
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.4210475
LogD (pH = 7.4)
-0.77562106
Log P
2.6629553
Molar Refractivity
61.8468
Polarizability
23.149368
Polar Surface Area
55.12
Rotatable Bonds
2
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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