Molecule

ID:29755

General Information
Structure
MolImage
Molecular Formula
C₆H₃F₄NO
Molecular Mass
181.0877328
Exact Mass
181.0150766
Charge
0
InChI
InChI=1S/C6H3F4NO/c7-4-1-3(6(8,9)10)2-11-5(4)12/h1-2H,(H,11,12)
InChIKey
OCURQJAHXGYNOF-UHFFFAOYSA-N
Canonic Smiles
Oc1ncc(cc1F)C(F)(F)F
Isomeric Smiles
c1(c(cc(cn1)C(F)(F)F)F)O
Calculated Properties
JChem
Acid pKa
10.176371
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0670068
LogD (pH = 7.4)
2.0663006
Log P
2.0670161
Molar Refractivity
32.3856
Polarizability
11.435043
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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