Molecule

ID:97402

General Information
Structure
Molecular Formula
C₁₇H₉F₁₃N₂O
Molecular Mass
504.2454016
Exact Mass
504.05072978
Charge
0
InChI
InChI=1S/C17H9F13N2O/c1-8(33)32-10(9-5-3-2-4-6-9)7-11(31-32)12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h2-7H,1H3
InChIKey
GBITZRCUJLCGQM-UHFFFAOYSA-N
Canonic Smiles
CC(=O)n1nc(cc1c1ccccc1)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
n1(c(cc(n1)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)c1ccccc1)C(=O)C
Calculated Properties
JChem
Acid pKa
19.001078
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.931378
LogD (pH = 7.4)
5.931378
Log P
5.931378
Molar Refractivity
82.9711
Polarizability
31.297462
Polar Surface Area
34.89
Rotatable Bonds
7
Lipinski's Rule of Five
false
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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