Molecule

ID:19780

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₂F₃NO
Molecular Mass
303.2784896
Exact Mass
303.08709867
Charge
0
InChI
InChI=1S/C17H12F3NO/c18-17(19,20)12-8-9-16(14(21)10-12)22-15-7-3-5-11-4-1-2-6-13(11)15/h1-10H,21H2
InChIKey
LRWHIPFREBWQIV-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(ccc1Oc1cccc2c1cccc2)C(F)(F)F
Isomeric Smiles
C(c1cc(c(Oc2c3c(ccc2)cccc3)cc1)N)(F)(F)F
Calculated Properties
JChem
Acid pKa
19.84082
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.511713
LogD (pH = 7.4)
4.5119295
Log P
4.5119324
Molar Refractivity
79.4231
Polarizability
30.212269
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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