Molecule

ID:87577

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈BNO₄
Molecular Mass
263.09732
Exact Mass
263.13288846
Charge
0
InChI
InChI=1S/C13H18BNO4/c1-9-6-7-10(15(16)17)8-11(9)14-18-12(2,3)13(4,5)19-14/h6-8H,1-5H3
InChIKey
LYFUUPOOXAXEEP-UHFFFAOYSA-N
Canonic Smiles
CC1(C)OB(OC1(C)C)c1cc(ccc1C)[N+](=O)[O-]
Isomeric Smiles
O1C(C(C)(OB1c1cc(ccc1C)[N+](=O)[O-])C)(C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.3212
LogD (pH = 7.4)
4.3212
Log P
4.3212
Molar Refractivity
67.0748
Polarizability
27.632538
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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