Molecule

ID:46100

General Information
Structure
Molecular Formula
C₁₄H₁₈F₃NO₅
Molecular Mass
337.2916296
Exact Mass
337.11370734
Charge
0
InChI
InChI=1S/C12H17NO3.C2HF3O2/c1-14-10-3-9(4-11(5-10)15-2)8-16-12-6-13-7-12;3-2(4,5)1(6)7/h3-5,12-13H,6-8H2,1-2H3;(H,6,7)
InChIKey
JRINSLYDYFDRPN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(F)(F)F.COc1cc(COC2CNC2)cc(c1)OC
Isomeric Smiles
c1(cc(cc(c1)COC1CNC1)OC)OC.O=C(C(F)(F)F)O
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.897119
LogD (pH = 7.4)
-0.32414427
Log P
1.0575187
Molar Refractivity
60.9771
Polarizability
24.215212
Polar Surface Area
39.72
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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