Molecule

ID:37995

General Information
Structure
MolImage
Molecular Formula
C₁₅H₉ClF₃N₃O₃
Molecular Mass
371.6984696
Exact Mass
371.0284535
Charge
0
InChI
InChI=1S/C15H9ClF3N3O3/c1-25-8-4-2-3-7(5-8)9-6-10(15(17,18)19)22-13(20-9)11(16)12(21-22)14(23)24/h2-6H,1H3,(H,23,24)
InChIKey
TZYRJYXQFGWBLR-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)c1cc(n2c(n1)c(Cl)c(n2)C(=O)O)C(F)(F)F
Isomeric Smiles
c12n(c(cc(n2)c2cc(OC)ccc2)C(F)(F)F)nc(c1Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
2.9969726
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.5083246
LogD (pH = 7.4)
0.4987485
Log P
3.9737046
Molar Refractivity
92.5412
Polarizability
31.40911
Polar Surface Area
76.72
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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