Molecule

ID:100175

General Information
Structure
MolImage
Molecular Formula
C₉H₆F₅NO₂
Molecular Mass
255.141456
Exact Mass
255.03186954
Charge
0
InChI
InChI=1S/C9H6F5NO2/c10-4-2(1-3(15)9(16)17)5(11)7(13)8(14)6(4)12/h3H,1,15H2,(H,16,17)/t3-/m0/s1
InChIKey
YYTDJPUFAVPHQA-VKHMYHEASA-N
Canonic Smiles
N[C@H](C(=O)O)Cc1c(F)c(F)c(c(c1F)F)F
Isomeric Smiles
Fc1c(c(c(c(c1F)F)C[C@@H](C(=O)O)N)F)F
Calculated Properties
JChem
Acid pKa
0.33671907
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.47153896
LogD (pH = 7.4)
-0.47830164
Log P
-0.47148484
Molar Refractivity
46.1983
Polarizability
17.128998
Polar Surface Area
63.32
Rotatable Bonds
3
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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