Molecule

ID:12420

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆BNO₄
Molecular Mass
249.07074
Exact Mass
249.1172384
Charge
0
InChI
InChI=1S/C12H16BNO4/c1-11(2)12(3,4)18-13(17-11)9-5-7-10(8-6-9)14(15)16/h5-8H,1-4H3
InChIKey
LUWACRUAJXZANC-UHFFFAOYSA-N
Canonic Smiles
CC1(C)OB(OC1(C)C)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
c1c(ccc(c1)B1OC(C(O1)(C)C)(C)C)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.854
LogD (pH = 7.4)
3.854
Log P
3.854
Molar Refractivity
62.0336
Polarizability
25.871689
Polar Surface Area
61.6
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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