Molecule

ID:100158

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉BF₃NO₅
Molecular Mass
327.0204696
Exact Mass
327.05258745
Charge
0
InChI
InChI=1S/C13H9BF3NO5/c15-13(16,17)8-1-6-12(11(7-8)18(21)22)23-10-4-2-9(3-5-10)14(19)20/h1-7,19-20H
InChIKey
LRLZDRJPJDCDMH-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)Oc1ccc(cc1[N+](=O)[O-])C(F)(F)F)O
Isomeric Smiles
O(c1ccc(cc1)B(O)O)c1c(cc(cc1)C(F)(F)F)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
8.825603
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.904996
LogD (pH = 7.4)
3.8892846
Log P
3.9052
Molar Refractivity
70.1427
Polarizability
27.030588
Polar Surface Area
95.51
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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