Molecule

ID:9160

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₃NO₂
Molecular Mass
205.1339496
Exact Mass
205.0350631
Charge
0
InChI
InChI=1S/C8H6F3NO2/c9-8(10,11)14-7-3-1-6(2-4-7)5-12-13/h1-5,13H/b12-5+
InChIKey
SFLMISFBFTUVTD-LFYBBSHMSA-N
Canonic Smiles
O/N=C/c1ccc(cc1)OC(F)(F)F
Isomeric Smiles
O(C(F)(F)F)c1ccc(cc1)/C=N/O
Calculated Properties
JChem
Acid pKa
7.2950597
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1194205
LogD (pH = 7.4)
2.7719698
Log P
3.1263394
Molar Refractivity
39.534
Polarizability
15.61782
Polar Surface Area
41.82
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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