Molecule

ID:56262

General Information
Structure
MolImage
Molecular Formula
C₁₃H₇F₄NO₃
Molecular Mass
301.1931928
Exact Mass
301.03620597
Charge
0
InChI
InChI=1S/C13H7F4NO3/c14-11-8(13(15,16)17)2-1-3-9(11)21-10-6-7(12(19)20)4-5-18-10/h1-6H,(H,19,20)
InChIKey
ZXGLVBTWPAHNNP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccnc(c1)Oc1cccc(c1F)C(F)(F)F
Isomeric Smiles
c1(C(F)(F)F)c(c(Oc2nccc(C(=O)O)c2)ccc1)F
Calculated Properties
JChem
Acid pKa
3.5681927
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6023083
LogD (pH = 7.4)
0.17453554
Log P
3.5284514
Molar Refractivity
63.9017
Polarizability
23.230536
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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