Molecule

ID:93047

General Information
Structure
Molecular Formula
C₉H₅F₁₁N₂O
Molecular Mass
366.1312352
Exact Mass
366.02262321
Charge
0
InChI
InChI=1S/C9H5F11N2O/c1-3-2-4(22-21-3)5(10,7(13,14)15)23-9(19,20)6(11,12)8(16,17)18/h2H,1H3,(H,21,22)
InChIKey
QNIZRURLNRWOKX-UHFFFAOYSA-N
Canonic Smiles
Cc1[nH]nc(c1)C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F
Isomeric Smiles
n1c(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)cc([nH]1)C
Calculated Properties
JChem
Acid pKa
14.121767
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.827989
LogD (pH = 7.4)
4.828006
Log P
4.828006
Molar Refractivity
51.9801
Polarizability
18.543245
Polar Surface Area
37.91
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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