Molecule

ID:98490

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃F₃N₂O₃
Molecular Mass
302.2491296
Exact Mass
302.08782695
Charge
0
InChI
InChI=1S/C13H13F3N2O3/c1-12(2,3)21-11(19)18-10-5-4-9(20-13(14,15)16)6-8(10)7-17-18/h4-7H,1-3H3
InChIKey
BWWMSZUCQJXCLB-UHFFFAOYSA-N
Canonic Smiles
O=C(n1ncc2c1ccc(c2)OC(F)(F)F)OC(C)(C)C
Isomeric Smiles
n1cc2c(ccc(c2)OC(F)(F)F)n1C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.7204792
LogD (pH = 7.4)
3.7204792
Log P
3.7204792
Molar Refractivity
63.8429
Polarizability
26.46426
Polar Surface Area
53.35
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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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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