Molecule

ID:42130

General Information
Structure
Molecular Formula
C₁₁H₁₄F₃NO
Molecular Mass
233.2301696
Exact Mass
233.10274873
Charge
0
InChI
InChI=1S/C11H14F3NO/c12-11(13,14)10(16)8-15-7-6-9-4-2-1-3-5-9/h1-5,10,15-16H,6-8H2
InChIKey
MLJRBCBVNZITOI-UHFFFAOYSA-N
Canonic Smiles
OC(C(F)(F)F)CNCCc1ccccc1
Isomeric Smiles
c1cccc(c1)CCNCC(O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
11.100754
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.7529251
LogD (pH = 7.4)
0.8649289
Log P
2.1450171
Molar Refractivity
55.4736
Polarizability
20.865568
Polar Surface Area
32.26
Rotatable Bonds
6
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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