Molecule

ID:41889

General Information
Structure
Molecular Formula
C₉H₁₆F₃NO
Molecular Mass
211.2246496
Exact Mass
211.1183988
Charge
0
InChI
InChI=1S/C9H16F3NO/c10-9(11,12)8(14)7-13-5-3-1-2-4-6-13/h8,14H,1-7H2
InChIKey
KBCJDNINKHXTSD-UHFFFAOYSA-N
Canonic Smiles
OC(C(F)(F)F)CN1CCCCCC1
Isomeric Smiles
C(CN1CCCCCC1)(O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
11.077597
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.0354571
LogD (pH = 7.4)
0.71952015
Log P
1.8098656
Molar Refractivity
48.1437
Polarizability
18.0909
Polar Surface Area
23.47
Rotatable Bonds
3
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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