Molecule

ID:37998

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂F₃N₃O₄
Molecular Mass
367.2793896
Exact Mass
367.07799054
Charge
0
InChI
InChI=1S/C16H12F3N3O4/c1-25-11-4-3-8(5-12(11)26-2)9-6-13(16(17,18)19)22-14(20-9)7-10(21-22)15(23)24/h3-7H,1-2H3,(H,23,24)
InChIKey
APPISXLWZYHSDY-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)c1nc2cc(nn2c(c1)C(F)(F)F)C(=O)O
Isomeric Smiles
n12c(cc(nc1cc(n2)C(=O)O)c1cc(c(cc1)OC)OC)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.1328099
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.871623
LogD (pH = 7.4)
-0.24458091
Log P
3.2119887
Molar Refractivity
94.1996
Polarizability
31.93694
Polar Surface Area
85.95
Rotatable Bonds
5
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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