Molecule

ID:96840

General Information
Structure
Molecular Formula
C₁₄H₁₉BFNO₃
Molecular Mass
279.1149632
Exact Mass
279.14420209
Charge
0
InChI
InChI=1S/C14H19BFNO3/c1-9(18)17-12-7-6-10(8-11(12)16)15-19-13(2,3)14(4,5)20-15/h6-8H,1-5H3,(H,17,18)
InChIKey
LCMXRFQDZUWQLO-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(cc1F)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
B1(c2cc(c(cc2)NC(=O)C)F)OC(C(O1)(C)C)(C)C
Calculated Properties
JChem
Acid pKa
11.660131
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.3653996
LogD (pH = 7.4)
3.3653767
Log P
3.3654
Molar Refractivity
70.7925
Polarizability
28.561176
Polar Surface Area
47.56
Rotatable Bonds
2
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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