Molecule

ID:9245

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆F₃NO
Molecular Mass
213.1559496
Exact Mass
213.04014848
Charge
0
InChI
InChI=1S/C10H6F3NO/c11-10(12,13)9-5-8(15)6-3-1-2-4-7(6)14-9/h1-5H,(H,14,15)
InChIKey
SUNAMHNJYSQUPL-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(nc2c1cccc2)C(F)(F)F
Isomeric Smiles
c1ccc2c(c1)c(cc(n2)C(F)(F)F)O
Calculated Properties
JChem
Acid pKa
9.675038
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.0910034
LogD (pH = 7.4)
3.088777
Log P
3.091034
Molar Refractivity
47.5619
Polarizability
18.597643
Polar Surface Area
33.12
Rotatable Bonds
1
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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