Molecule

ID:1750

General Information

Structure

MolImage

Molecular Formula

C₆H₁₄BNO₄

Molecular Mass

174.99066

Exact Mass

175.10158833

Charge

0

InChI

InChI=1S/C6H14BNO4/c8-5(6(9)10)3-1-2-4-7(11)12/h5,11-12H,1-4,8H2,(H,9,10)/t5-/m0/s1

InChIKey

HFKKMXCOJQIYAH-YFKPBYRVSA-N

Canonic Smiles

OB(CCCC[C@@H](C(=O)O)N)O

Isomeric Smiles

N[C@@H](CCCCB(O)O)C(=O)O

Calculated Properties

JChem

Acid pKa

1.981974

H Acceptors

5

H Donor

4

LogD (pH = 5.5)

-3.0162344

LogD (pH = 7.4)

-3.018881

Log P

-3.016242

Molar Refractivity

38.7286

Polarizability

17.114168

Polar Surface Area

103.78

Rotatable Bonds

6

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

-2.94

LOG S

-1.87

Solubility (Water)

2.83e+00 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