Molecule

ID:2342

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄BNO₅
Molecular Mass
251.04356
Exact Mass
251.09650295
Charge
0
InChI
InChI=1S/C11H14BNO5/c1-7(14)13-10(12(17)18)6-8-3-2-4-9(5-8)11(15)16/h2-5,10,17-18H,6H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKey
OBZSRKUYUGJGIM-JTQLQIEISA-N
Canonic Smiles
CC(=O)N[C@H](B(O)O)Cc1cccc(c1)C(=O)O
Isomeric Smiles
C([C@H](NC(=O)C)B(O)O)c1cccc(C(=O)O)c1
Calculated Properties
JChem
Acid pKa
4.0442877
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-0.5839868
LogD (pH = 7.4)
-2.3036523
Log P
0.8841
Molar Refractivity
59.6743
Polarizability
24.519035
Polar Surface Area
106.86
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.02
LOG S
-2.71
Solubility (Water)
4.91e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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