Molecule

ID:1882

General Information

Structure

MolImage

Molecular Formula

C₈H₉BINO₃

Molecular Mass

304.87743

Exact Mass

304.97202155

Charge

0

InChI

InChI=1S/C8H9BINO3/c10-5-8(12)11-7-3-1-2-6(4-7)9(13)14/h1-4,13-14H,5H2,(H,11,12)

InChIKey

LMHXPDZPXBIIEX-UHFFFAOYSA-N

Canonic Smiles

ICC(=O)Nc1cccc(c1)B(O)O

Isomeric Smiles

B(O)(O)c1cccc(c1)NC(=O)CI

Calculated Properties

JChem

Acid pKa

8.680062

H Acceptors

3

H Donor

3

LogD (pH = 5.5)

2.0302148

LogD (pH = 7.4)

2.008407

Log P

2.0305

Molar Refractivity

58.5503

Polarizability

23.55132

Polar Surface Area

69.56

Rotatable Bonds

3

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

1.36

LOG S

-3.23

Solubility (Water)

1.79e-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