Molecule

ID:7595

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀F₃N₃O₂
Molecular Mass
285.2219096
Exact Mass
285.07251124
Charge
0
InChI
InChI=1S/C12H10F3N3O2/c1-6-9(11(19)17-16)10(20-18-6)7-2-4-8(5-3-7)12(13,14)15/h2-5H,16H2,1H3,(H,17,19)
InChIKey
WNRIJLAWFHNRJX-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1c(C)noc1c1ccc(cc1)C(F)(F)F
Isomeric Smiles
c1(c(noc1c1ccc(cc1)C(F)(F)F)C)C(=O)NN
Calculated Properties
JChem
Acid pKa
13.391417
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4678773
LogD (pH = 7.4)
1.4683939
Log P
1.468401
Molar Refractivity
66.6414
Polarizability
24.472212
Polar Surface Area
81.15
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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