Molecule

ID:41692

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(15)7-5-14-8-4-2-1-3-6(7)8/h1-5,14H
InChIKey
LCMDCXWSHDFQKP-UHFFFAOYSA-N
Canonic Smiles
O=C(C(F)(F)F)c1c[nH]c2c1cccc2
Isomeric Smiles
c1(C(=O)C(F)(F)F)c[nH]c2c1cccc2
Calculated Properties
JChem
Acid pKa
12.061388
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.7619839
LogD (pH = 7.4)
2.7619748
Log P
2.7619839
Molar Refractivity
48.5575
Polarizability
18.503904
Polar Surface Area
32.86
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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