Molecule

ID:47658

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃F₃N₂O
Molecular Mass
234.2182296
Exact Mass
234.09799771
Charge
0
InChI
InChI=1S/C10H13F3N2O/c1-15(4-5-16)9-3-2-7(6-8(9)14)10(11,12)13/h2-3,6,16H,4-5,14H2,1H3
InChIKey
JXBZOMYIVXCZKV-UHFFFAOYSA-N
Canonic Smiles
OCCN(c1ccc(cc1N)C(F)(F)F)C
Isomeric Smiles
C(c1cc(c(cc1)N(CCO)C)N)(F)(F)F
Calculated Properties
JChem
Acid pKa
15.579746
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.438445
LogD (pH = 7.4)
1.4400892
Log P
1.4401102
Molar Refractivity
57.453
Polarizability
19.94114
Polar Surface Area
49.49
Rotatable Bonds
4
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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