Molecule

ID:94592

General Information
Structure
MolImage
Molecular Formula
C₈H₅F₆NO
Molecular Mass
245.1218192
Exact Mass
245.02753311
Charge
0
InChI
InChI=1S/C8H5F6NO/c9-7(10,11)5-3-4(15)1-2-6(5)16-8(12,13)14/h1-3H,15H2
InChIKey
ZXYQQLFHWWMQHL-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)C(F)(F)F)OC(F)(F)F
Isomeric Smiles
FC(c1c(ccc(c1)N)OC(F)(F)F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.4501598
LogD (pH = 7.4)
3.4532404
Log P
3.45328
Molar Refractivity
39.8024
Polarizability
15.188755
Polar Surface Area
35.25
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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