Molecule
ID:96257
General Information
Molecular Formula
C₁₃H₁₅F₆NO₂
Molecular Mass
331.2541192
Exact Mass
331.10069805
Charge
0
InChI
InChI=1S/C13H15F6NO2/c1-2-3-6-22-10(21)20-9-5-4-8(7-9)11(20,12(14,15)16)13(17,18)19/h4-5,8-9H,2-3,6-7H2,1H3
InChIKey
AQWJVHQBSHBIAH-UHFFFAOYSA-N
Canonic Smiles
CCCCOC(=O)N1C2C=CC(C1(C(F)(F)F)C(F)(F)F)C2
Isomeric Smiles
N1(C(C2C=CC1C2)(C(F)(F)F)C(F)(F)F)C(=O)OCCCC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.8495412
LogD (pH = 7.4)
3.8495412
Log P
3.8495412
Molar Refractivity
65.7313
Polarizability
24.038445
Polar Surface Area
29.54
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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