Molecule

ID:20872

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄F₃NO
Molecular Mass
245.2408696
Exact Mass
245.10274873
Charge
0
InChI
InChI=1S/C12H14F3NO/c13-12(14,15)9-3-1-4-10(7-9)17-11-5-2-6-16-8-11/h1,3-4,7,11,16H,2,5-6,8H2
InChIKey
AFCIGAUDFUCOEQ-UHFFFAOYSA-N
Canonic Smiles
FC(c1cccc(c1)OC1CCCNC1)(F)F
Isomeric Smiles
C(c1cc(OC2CNCCC2)ccc1)(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.37138614
LogD (pH = 7.4)
0.75864303
Log P
2.794584
Molar Refractivity
58.4305
Polarizability
22.08651
Polar Surface Area
21.26
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
No Data Available
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Molecule Details
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References
Bioactivity
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