Molecule

ID:2835

General Information

Structure

Molecular Formula

C₃H₈NO₅P

Molecular Mass

169.073081

Exact Mass

169.01400899

Charge

0

InChI

InChI=1S/C3H8NO5P/c5-3-4(6)1-2-10(7,8)9/h3,6H,1-2H2,(H2,7,8,9)

InChIKey

NBAIGNUEKZLOMI-UHFFFAOYSA-N

Canonic Smiles

O=CN(CCP(=O)(O)O)O

Isomeric Smiles

ON(CCP(=O)(O)O)C=O

Calculated Properties

JChem

Acid pKa

1.7873467

H Acceptors

5

H Donor

3

LogD (pH = 5.5)

-4.6473413

LogD (pH = 7.4)

-4.7523947

Log P

-2.3569274

Molar Refractivity

31.9695

Polarizability

12.7224045

Polar Surface Area

98.07

Rotatable Bonds

3

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

-1.17

LOG S

-0.9

Solubility (Water)

2.15e+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