Molecule

ID:53108

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₉BN₂O₃
Molecular Mass
286.13396
Exact Mass
286.14887288
Charge
0
InChI
InChI=1S/C15H19BN2O3/c1-14(2)15(3,4)21-16(20-14)11-6-5-10(13(17)19)12-9(11)7-8-18-12/h5-8,18H,1-4H3,(H2,17,19)
InChIKey
CDBCKLFUUVFESS-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1ccc(c2c1[nH]cc2)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
CC1(C(OB(c2c3c(c(cc2)C(=O)N)[nH]cc3)O1)(C)C)C
Calculated Properties
JChem
Acid pKa
11.948728
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.6528997
LogD (pH = 7.4)
2.6528883
Log P
2.6529
Molar Refractivity
75.878
Polarizability
32.046474
Polar Surface Area
77.34
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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