Molecule

ID:9191

General Information
Structure
Molecular Formula
C₉H₁₀F₃NO
Molecular Mass
205.1770096
Exact Mass
205.07144861
Charge
0
InChI
InChI=1S/C9H10F3NO/c1-2-13-7-3-5-8(6-4-7)14-9(10,11)12/h3-6,13H,2H2,1H3
InChIKey
GOAUEGCHWIJHRD-UHFFFAOYSA-N
Canonic Smiles
CCNc1ccc(cc1)OC(F)(F)F
Isomeric Smiles
c1c(ccc(c1)NCC)OC(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.9144976
LogD (pH = 7.4)
3.2280252
Log P
3.2339435
Molar Refractivity
44.0707
Polarizability
17.031654
Polar Surface Area
21.26
Rotatable Bonds
4
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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