Molecule

ID:16638

General Information
Structure
Molecular Formula
C₁₅H₈F₃N₃O₄
Molecular Mass
351.2369296
Exact Mass
351.04669041
Charge
0
InChI
InChI=1S/C15H8F3N3O4/c16-15(17,18)12-4-8(7-1-2-10-11(3-7)25-6-24-10)19-13-5-9(14(22)23)20-21(12)13/h1-5H,6H2,(H,22,23)
InChIKey
BONASGVJJHRBTP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nn2c(c1)nc(cc2C(F)(F)F)c1ccc2c(c1)OCO2
Isomeric Smiles
n12c(cc(nc1cc(n2)C(=O)O)c1cc2c(OCO2)cc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.1328094
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.8101989
LogD (pH = 7.4)
-0.30600494
Log P
3.1505647
Molar Refractivity
87.0401
Polarizability
29.43458
Polar Surface Area
85.95
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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