Molecule
ID:67536
General Information
Molecular Formula
C₁₃H₉F₂NO₃
Molecular Mass
265.2122664
Exact Mass
265.05504959
Charge
0
InChI
InChI=1S/C13H9F2NO3/c14-9-3-7-11(4-10(9)15)16(6-1-2-6)5-8(12(7)17)13(18)19/h3-6H,1-2H2,(H,18,19)
InChIKey
KNEXGVPHPGXAGF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cn(C2CC2)c2c(c1=O)cc(c(c2)F)F
Isomeric Smiles
n1(cc(c(=O)c2cc(c(cc12)F)F)C(=O)O)C1CC1
Calculated Properties
JChem
Acid pKa
5.675301
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9019945
LogD (pH = 7.4)
0.39801997
Log P
2.1240737
Molar Refractivity
62.9718
Polarizability
22.787868
Polar Surface Area
57.61
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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