Molecule

ID:69890

General Information
Structure
Molecular Formula
C₁₂H₁₅BFNO₄
Molecular Mass
267.0612032
Exact Mass
267.10781659
Charge
0
InChI
InChI=1S/C12H15BFNO4/c1-11(2)12(3,4)19-13(18-11)9-7-8(15(16)17)5-6-10(9)14/h5-7H,1-4H3
InChIKey
FXEVKZIXXGDLFW-UHFFFAOYSA-N
Canonic Smiles
CC1(C)OB(OC1(C)C)c1cc(ccc1F)[N+](=O)[O-]
Isomeric Smiles
O1B(OC(C1(C)C)(C)C)c1c(ccc(c1)[N+](=O)[O-])F
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.9935
LogD (pH = 7.4)
3.9935
Log P
3.9935
Molar Refractivity
62.25
Polarizability
25.604918
Polar Surface Area
61.6
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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