Molecule

ID:95231

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈F₃N₃O
Molecular Mass
289.2967296
Exact Mass
289.14019687
Charge
0
InChI
InChI=1S/C13H18F3N3O/c14-13(15,16)11-2-3-12(17-10-11)19-5-1-4-18(6-7-19)8-9-20/h2-3,10,20H,1,4-9H2
InChIKey
YYTFBPWRLMWPMS-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCCN(CC1)c1ccc(cn1)C(F)(F)F
Isomeric Smiles
N1(c2ccc(cn2)C(F)(F)F)CCN(CCO)CCC1
Calculated Properties
JChem
Acid pKa
15.593172
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.1933217
LogD (pH = 7.4)
0.5898116
Log P
1.5529006
Molar Refractivity
71.8247
Polarizability
26.012907
Polar Surface Area
39.6
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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