Molecule

ID:40697

General Information
Structure
Molecular Formula
C₁₅H₁₀F₃NO₄
Molecular Mass
325.2394096
Exact Mass
325.05619247
Charge
0
InChI
InChI=1S/C15H10F3NO4/c1-23-14(20)10-4-2-9(3-5-10)11-6-7-13(19(21)22)12(8-11)15(16,17)18/h2-8H,1H3
InChIKey
XDRXACUJLBOGLZ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1)c1ccc(c(c1)C(F)(F)F)[N+](=O)[O-]
Isomeric Smiles
c1c(c(cc(c1)c1ccc(cc1)C(=O)OC)C(F)(F)F)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.441781
LogD (pH = 7.4)
4.441781
Log P
4.441781
Molar Refractivity
76.5179
Polarizability
28.682163
Polar Surface Area
72.12
Rotatable Bonds
5
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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