Molecule

ID:2554

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆BNO₄
Molecular Mass
273.09214
Exact Mass
273.1172384
Charge
0
InChI
InChI=1S/C14H16BNO4/c1-2-20-12-8-7-10-5-3-4-6-11(10)13(12)14(17)16-9-15(18)19/h3-8,18-19H,2,9H2,1H3,(H,16,17)
InChIKey
VGXJNGVFESCMME-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc2c(c1C(=O)NCB(O)O)cccc2
Isomeric Smiles
CCOc1c(C(=O)NCB(O)O)c2c(cccc2)cc1
Calculated Properties
JChem
Acid pKa
14.350285
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.2103999
LogD (pH = 7.4)
2.2103999
Log P
2.2104
Molar Refractivity
71.5483
Polarizability
30.088379
Polar Surface Area
78.79
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.45
LOG S
-3.52
Solubility (Water)
8.15e-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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