Molecule

ID:40048

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉F₃N₂O₂
Molecular Mass
246.1858696
Exact Mass
246.0616122
Charge
0
InChI
InChI=1S/C10H9F3N2O2/c11-10(12,13)7-3-1-2-6(4-7)9(14)15-5-8(16)17/h1-4H,5H2,(H2,14,15)(H,16,17)
InChIKey
MWDXMCNARGSWAF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNC(=N)c1cccc(c1)C(F)(F)F
Isomeric Smiles
C(=N)(c1cc(ccc1)C(F)(F)F)NCC(=O)O
Calculated Properties
JChem
Acid pKa
2.4262738
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.11807767
LogD (pH = 7.4)
-0.11848638
Log P
-0.11788928
Molar Refractivity
64.5634
Polarizability
19.556242
Polar Surface Area
73.18
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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