Molecule

ID:41804

General Information
Structure
MolImage
Molecular Formula
C₁₅H₉F₆NO₃
Molecular Mass
365.2272792
Exact Mass
365.04866247
Charge
0
InChI
InChI=1S/C15H9F6NO3/c16-14(17,18)9-4-8(5-10(6-9)15(19,20)21)7-22-3-1-2-11(12(22)23)13(24)25/h1-6H,7H2,(H,24,25)
InChIKey
SZBRHTVONWSBKR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccn(c1=O)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Isomeric Smiles
c1(c(=O)n(Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)ccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.330866
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1544266
LogD (pH = 7.4)
-0.11142704
Log P
3.3079512
Molar Refractivity
75.5763
Polarizability
26.518717
Polar Surface Area
57.61
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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