Molecule

ID:70748

General Information
Structure
Molecular Formula
C₁₃H₈F₃NO₃
Molecular Mass
283.2027296
Exact Mass
283.04562778
Charge
0
InChI
InChI=1S/C13H8F3NO3/c14-13(15,16)8-3-1-4-9(7-8)20-11-6-2-5-10(17-11)12(18)19/h1-7H,(H,18,19)
InChIKey
LFRASJXUIQMIMC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F
Isomeric Smiles
c1(cccc(n1)Oc1cc(ccc1)C(F)(F)F)C(=O)O
Calculated Properties
JChem
Acid pKa
3.581252
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8372245
LogD (pH = 7.4)
0.41494384
Log P
3.7715998
Molar Refractivity
63.3133
Polarizability
23.358732
Polar Surface Area
59.42
Rotatable Bonds
4
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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