Molecule

ID:41577

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)6-2-1-3-7(4-6)17-9(19)5-8(18)10(16-17)11(20)21/h1-5,18H,(H,20,21)
InChIKey
HOSFFJDXDINVOV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nn(c2cccc(c2)C(F)(F)F)c(=O)cc1O
Isomeric Smiles
n1n(c(=O)cc(c1C(=O)O)O)c1cc(ccc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
2.4593608
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.8388508
LogD (pH = 7.4)
-2.6467314
Log P
2.1753552
Molar Refractivity
64.8477
Polarizability
23.123812
Polar Surface Area
90.2
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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