Molecule

ID:6174

General Information
Structure
Molecular Formula
C₁₄H₁₆BNO₃
Molecular Mass
257.09274
Exact Mass
257.12232378
Charge
0
InChI
InChI=1S/C14H16BNO3/c1-10(17)16-14(15(18)19)9-12-7-4-6-11-5-2-3-8-13(11)12/h2-8,14,18-19H,9H2,1H3,(H,16,17)/t14-/m0/s1
InChIKey
LVTLNDJMGVBXSL-AWEZNQCLSA-N
Canonic Smiles
CC(=O)N[C@H](B(O)O)Cc1cccc2c1cccc2
Isomeric Smiles
c1(c2c(ccc1)cccc2)C[C@H](NC(=O)C)B(O)O
Calculated Properties
JChem
Acid pKa
15.756584
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
2.3704
LogD (pH = 7.4)
2.3704
Log P
2.3704
Molar Refractivity
68.8683
Polarizability
29.642593
Polar Surface Area
69.56
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.35
LOG S
-3.82
Solubility (Water)
4.46e-02 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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