Molecule

ID:127444

General Information
Structure
Molecular Formula
C₁₈H₁₅F₃N₂O₂
Molecular Mass
348.3191096
Exact Mass
348.10856239
Charge
0
InChI
InChI=1S/C18H15F3N2O2/c1-24-13-7-3-11(4-8-13)15-16(23-17(22-15)18(19,20)21)12-5-9-14(25-2)10-6-12/h3-10H,1-2H3,(H,22,23)
InChIKey
OPYFPDBMMYUPME-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1[nH]c(nc1c1ccc(cc1)OC)C(F)(F)F
Isomeric Smiles
FC(F)(F)c1[nH]c(c(c2ccc(OC)cc2)n1)c1ccc(OC)cc1
Calculated Properties
JChem
Acid pKa
9.965484
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.3943415
LogD (pH = 7.4)
4.3940845
Log P
4.3951287
Molar Refractivity
87.168
Polarizability
34.984196
Polar Surface Area
47.14
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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