Molecule
ID:56209
General Information
Molecular Formula
C₁₆H₈F₃NO₄
Molecular Mass
335.2342296
Exact Mass
335.0405424
Charge
0
InChI
InChI=1S/C16H8F3NO4/c17-16(18,19)9-2-1-3-10(7-9)20-13(21)11-5-4-8(15(23)24)6-12(11)14(20)22/h1-7H,(H,23,24)
InChIKey
LVGRZMPHTFMGEL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)C(=O)N(C2=O)c1cccc(c1)C(F)(F)F
Isomeric Smiles
c1cc(C(F)(F)F)cc(c1)N1C(=O)c2c(C1=O)ccc(c2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4905272
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.109707
LogD (pH = 7.4)
-0.2677045
Log P
3.110489
Molar Refractivity
77.219
Polarizability
27.73018
Polar Surface Area
74.68
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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