Molecule

ID:5197

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈F₃NO₂
Molecular Mass
301.3041296
Exact Mass
301.12896348
Charge
0
InChI
InChI=1S/C15H18F3NO2/c16-15(17,18)13(20)10-6-1-2-7-11-14(21)19-12-8-4-3-5-9-12/h3-5,8-9H,1-2,6-7,10-11H2,(H,19,21)
InChIKey
KRCXZGYVOZSCSF-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccccc1)CCCCCCC(=O)C(F)(F)F
Isomeric Smiles
c1ccccc1NC(=O)CCCCCCC(=O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
13.959905
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.2760477
LogD (pH = 7.4)
4.2760477
Log P
4.2760477
Molar Refractivity
74.7796
Polarizability
27.454065
Polar Surface Area
46.17
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.68
LOG S
-4.98
Solubility (Water)
3.13e-03 g/l
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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