Molecule

ID:58674

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇BF₂O₄
Molecular Mass
251.9786864
Exact Mass
252.04054554
Charge
0
InChI
InChI=1S/C11H7BF2O4/c1-6(15)9-10(18-12(13)14)7-4-2-3-5-8(7)17-11(9)16/h2-5H,1H3
InChIKey
BNQCWJMYPTZHOG-UHFFFAOYSA-N
Canonic Smiles
FB(Oc1c(C(=O)C)c(=O)oc2c1cccc2)F
Isomeric Smiles
o1c(=O)c(c(OB(F)F)c2c1cccc2)C(=O)C
Calculated Properties
JChem
Acid pKa
18.09786
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.1472
LogD (pH = 7.4)
1.1472
Log P
1.1472
Molar Refractivity
54.8545
Polarizability
21.731728
Polar Surface Area
52.6
Rotatable Bonds
3
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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