Molecule

ID:2006

General Information

Structure

Molecular Formula

C₄H₉BrNO₅P

Molecular Mass

261.995721

Exact Mass

260.94017102

Charge

0

InChI

InChI=1S/C4H9BrNO5P/c1-4(7)6(5)2-3-11-12(8,9)10/h2-3H2,1H3,(H2,8,9,10)

InChIKey

DPNUMPJWOVYEOX-UHFFFAOYSA-N

Canonic Smiles

CC(=O)N(CCOP(=O)(O)O)Br

Isomeric Smiles

CC(=O)N(Br)CCOP(=O)(O)O

Calculated Properties

JChem

Acid pKa

1.4890367

H Acceptors

4

H Donor

2

LogD (pH = 5.5)

-3.1144938

LogD (pH = 7.4)

-4.0099154

Log P

-0.70801294

Molar Refractivity

44.463

Polarizability

17.704502

Polar Surface Area

87.07

Rotatable Bonds

4

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

-0.68

LOG S

-1.2

Solubility (Water)

1.67e+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