Molecule

ID:2909

General Information

Structure

Molecular Formula

C₅H₉O₄P

Molecular Mass

164.096321

Exact Mass

164.0238454

Charge

0

InChI

InChI=1S/C5H9O4P/c1-5(4-6)2-3-10(7,8)9/h4H,1-3H2,(H2,7,8,9)

InChIKey

UBLMBCUBDKMVMQ-UHFFFAOYSA-N

Canonic Smiles

O=CC(=C)CCP(=O)(O)O

Isomeric Smiles

OP(=O)(O)CCC(=C)C=O

Calculated Properties

JChem

Acid pKa

1.8049979

H Acceptors

4

H Donor

2

LogD (pH = 5.5)

-3.3126748

LogD (pH = 7.4)

-3.381616

Log P

-1.0234351

Molar Refractivity

36.2933

Polarizability

14.130461

Polar Surface Area

74.6

Rotatable Bonds

4

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

-0.85

LOG S

-1.03

Solubility (Water)

1.54e+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