Molecule

ID:30055

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇F₃N₂O₃
Molecular Mass
272.1800896
Exact Mass
272.04087675
Charge
0
InChI
InChI=1S/C11H7F3N2O3/c12-11(13,14)8-5-9(17)16(15-8)7-3-1-2-6(4-7)10(18)19/h1-5,17H,(H,18,19)
InChIKey
MVQFSHMCHSWYFH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1)n1nc(cc1O)C(F)(F)F
Isomeric Smiles
n1c(cc(n1c1cc(C(=O)O)ccc1)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.926328
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.0926844
LogD (pH = 7.4)
-1.6281615
Log P
2.7660718
Molar Refractivity
58.5118
Polarizability
21.686043
Polar Surface Area
75.35
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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