Molecule

ID:101656

General Information
Structure
Molecular Formula
C₁₃H₁₉BN₂O₄
Molecular Mass
278.11196
Exact Mass
278.1437875
Charge
0
InChI
InChI=1S/C13H19BN2O4/c1-12(2)13(3,4)20-14(19-12)9-6-7-10(15-8-9)16-11(17)18-5/h6-8H,1-5H3,(H,15,16,17)
InChIKey
QDYHEIDRTYYVQI-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Nc1ccc(cn1)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
B1(OC(C(O1)(C)C)(C)C)c1cnc(NC(=O)OC)cc1
Calculated Properties
JChem
Acid pKa
12.753112
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.2375124
LogD (pH = 7.4)
3.2378933
Log P
3.2379
Molar Refractivity
70.3563
Polarizability
28.704712
Polar Surface Area
69.68
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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