Molecule

ID:93067

General Information
Structure
Molecular Formula
C₉H₄F₁₀N₂O
Molecular Mass
346.124892
Exact Mass
346.01639496
Charge
0
InChI
InChI=1S/C9H4F10N2O/c1-3(22)21-5(2-4(20-21)7(12,13)14)6(10,11)8(15,16)9(17,18)19/h2H,1H3
InChIKey
QKHAUEMBHMCVLI-UHFFFAOYSA-N
Canonic Smiles
CC(=O)n1nc(cc1C(C(C(F)(F)F)(F)F)(F)F)C(F)(F)F
Isomeric Smiles
n1(C(=O)C)c(cc(n1)C(F)(F)F)C(C(C(F)(F)F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
18.904783
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.0600727
LogD (pH = 7.4)
3.0600727
Log P
3.0600727
Molar Refractivity
49.8046
Polarizability
17.934134
Polar Surface Area
34.89
Rotatable Bonds
4
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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