Molecule

ID:7434

General Information
Structure
Molecular Formula
C₈H₈F₃NO
Molecular Mass
191.1504296
Exact Mass
191.05579854
Charge
0
InChI
InChI=1S/C8H8F3NO/c1-12-6-2-4-7(5-3-6)13-8(9,10)11/h2-5,12H,1H3
InChIKey
MGCCWCLGIPNIBP-UHFFFAOYSA-N
Canonic Smiles
CNc1ccc(cc1)OC(F)(F)F
Isomeric Smiles
c1c(ccc(c1)NC)OC(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6627157
LogD (pH = 7.4)
2.873653
Log P
2.8771355
Molar Refractivity
39.3221
Polarizability
15.239636
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
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Molecule Details
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References
Bioactivity
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