Molecule

ID:15032

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇F₆NO₃
Molecular Mass
327.1792992
Exact Mass
327.03301241
Charge
0
InChI
InChI=1S/C12H7F6NO3/c13-11(14,15)6-1-3-7(4-2-6)19-5-8(10(20)21)9(22-19)12(16,17)18/h1-5,9H,(H,20,21)
InChIKey
QTDVBTNPXNKFTI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1=CN(OC1C(F)(F)F)c1ccc(cc1)C(F)(F)F
Isomeric Smiles
O1N(C=C(C1C(F)(F)F)C(=O)O)c1ccc(cc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.3284261
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3840944
LogD (pH = 7.4)
0.120016985
Log P
3.53994
Molar Refractivity
71.3051
Polarizability
22.091518
Polar Surface Area
49.77
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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