Molecule
ID:99405
General Information
Molecular Formula
C₅H₆BF₂NO₃
Molecular Mass
176.9138464
Exact Mass
177.0408799
Charge
0
InChI
InChI=1S/C5H4BF2NO2.H2O/c7-4-2-1-3(6(10)11)5(8)9-4;/h1-2,10-11H;1H2
InChIKey
UROAWUNJFURWIY-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(nc1F)F)O.O
Isomeric Smiles
n1c(c(ccc1F)B(O)O)F.O
Calculated Properties
JChem
Acid pKa
7.903357
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.519597
LogD (pH = 7.4)
1.4032437
Log P
1.5213
Molar Refractivity
30.9088
Polarizability
12.254803
Polar Surface Area
53.35
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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