Molecule

ID:9246

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)6-1-2-8-7(5-6)9(15)3-4-14-8/h1-5H,(H,14,15)
InChIKey
CEIVPELVRVTMJW-UHFFFAOYSA-N
Canonic Smiles
Oc1ccnc2c1cc(cc2)C(F)(F)F
Isomeric Smiles
n1ccc(O)c2cc(C(F)(F)F)ccc12
Calculated Properties
JChem
Acid pKa
10.473275
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7045505
LogD (pH = 7.4)
2.704815
Log P
2.7051837
Molar Refractivity
47.9339
Polarizability
18.593378
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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