Molecule

ID:75744

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆BNO₃
Molecular Mass
245.08204
Exact Mass
245.12232378
Charge
0
InChI
InChI=1S/C13H16BNO3/c1-12(2)13(3,4)18-14(17-12)10-6-5-7-11(8-10)15-9-16/h5-8H,1-4H3
InChIKey
VSAATWKRRDGVOD-UHFFFAOYSA-N
Canonic Smiles
O=C=Nc1cccc(c1)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
N(=C=O)c1cccc(c1)B1OC(C(O1)(C)C)(C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.7476
LogD (pH = 7.4)
3.7476
Log P
3.7476
Molar Refractivity
64.7851
Polarizability
26.306154
Polar Surface Area
47.89
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
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References
Bioactivity
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