Molecule

ID:28211

General Information
Structure
Molecular Formula
C₁₄H₈F₃NO₄
Molecular Mass
311.2128296
Exact Mass
311.0405424
Charge
0
InChI
InChI=1S/C14H8F3NO4/c15-14(16,17)10-5-6-13(11(7-10)18(20)21)22-12-4-2-1-3-9(12)8-19/h1-8H
InChIKey
ARYWIQAQYGRKJY-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccccc1Oc1ccc(cc1[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
c1([N+](=O)[O-])c(Oc2c(C=O)cccc2)ccc(C(F)(F)F)c1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.003868
LogD (pH = 7.4)
4.003868
Log P
4.003868
Molar Refractivity
72.1812
Polarizability
25.703377
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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