Molecule
ID:40962
General Information
Molecular Formula
C₁₂H₈F₃N₃O₅
Molecular Mass
331.2042296
Exact Mass
331.04160503
Charge
0
InChI
InChI=1S/C12H8F3N3O5/c13-12(14,15)23-7-3-1-6(2-4-7)18-8(5-9(19)20)10(11(21)22)16-17-18/h1-4H,5H2,(H,19,20)(H,21,22)
InChIKey
DGGCBTONDPGYEP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(nnn1c1ccc(cc1)OC(F)(F)F)C(=O)O
Isomeric Smiles
c1cc(ccc1n1c(c(nn1)C(=O)O)CC(=O)O)OC(F)(F)F
Calculated Properties
JChem
Acid pKa
2.7717571
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-1.8421174
LogD (pH = 7.4)
-4.144072
Log P
2.7104826
Molar Refractivity
63.9163
Polarizability
25.361532
Polar Surface Area
114.54
Rotatable Bonds
6
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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