Molecule

ID:19782

General Information
Structure
Molecular Formula
C₁₇H₁₂F₃NO
Molecular Mass
303.2784896
Exact Mass
303.08709867
Charge
0
InChI
InChI=1S/C17H12F3NO/c18-17(19,20)13-6-8-16(15(21)10-13)22-14-7-5-11-3-1-2-4-12(11)9-14/h1-10H,21H2
InChIKey
RLNSUQSLRUUVGN-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(ccc1Oc1ccc2c(c1)cccc2)C(F)(F)F
Isomeric Smiles
C(c1cc(c(Oc2cc3c(cc2)cccc3)cc1)N)(F)(F)F
Calculated Properties
JChem
Acid pKa
19.853794
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.5117126
LogD (pH = 7.4)
4.5119295
Log P
4.5119324
Molar Refractivity
79.4231
Polarizability
30.208494
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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