Molecule

ID:58851

General Information
Structure
MolImage
Molecular Formula
C₉H₇F₄NO₃
Molecular Mass
253.1503928
Exact Mass
253.03620597
Charge
0
InChI
InChI=1S/C9H7F4NO3/c10-4-2(1-3(14)9(16)17)5(11)7(13)8(15)6(4)12/h3,15H,1,14H2,(H,16,17)/t3-/m0/s1
InChIKey
KFUSMUNGVKVABM-VKHMYHEASA-N
Canonic Smiles
OC(=O)[C@H](Cc1c(F)c(F)c(c(c1F)F)O)N
Isomeric Smiles
C(=O)([C@@H](N)Cc1c(c(c(O)c(c1F)F)F)F)O
Calculated Properties
JChem
Acid pKa
0.62528807
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.1049483
LogD (pH = 7.4)
-2.3998308
Log P
-0.91985023
Molar Refractivity
47.9628
Polarizability
17.911482
Polar Surface Area
83.55
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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