Molecule

ID:57550

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇F₃N₂O₄
Molecular Mass
300.1901896
Exact Mass
300.03579137
Charge
0
InChI
InChI=1S/C12H7F3N2O4/c13-12(14,15)21-8-3-1-2-7(4-8)20-10-6-16-9(5-17-10)11(18)19/h1-6H,(H,18,19)
InChIKey
BNRQALBTLCHQLY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc(cn1)Oc1cccc(c1)OC(F)(F)F
Isomeric Smiles
c1(ncc(nc1)Oc1cc(OC(F)(F)F)ccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5739484
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.1864811
LogD (pH = 7.4)
-0.24484263
Log P
3.1071906
Molar Refractivity
58.253
Polarizability
23.371069
Polar Surface Area
81.54
Rotatable Bonds
5
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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