Molecule

ID:3471

General Information

Structure

Molecular Formula

C₉H₉O₆P

Molecular Mass

244.137921

Exact Mass

244.01367464

Charge

0

InChI

InChI=1S/C9H9O6P/c1-6-2-7(4-10)9(8(3-6)5-11)15-16(12,13)14/h2-5H,1H3,(H2,12,13,14)

InChIKey

NAYNUXXSJZLKPW-UHFFFAOYSA-N

Canonic Smiles

O=Cc1cc(C)cc(c1OP(=O)(O)O)C=O

Isomeric Smiles

c1c(cc(c(c1C=O)OP(=O)(O)O)C=O)C

Calculated Properties

JChem

Acid pKa

1.726828

H Acceptors

5

H Donor

2

LogD (pH = 5.5)

-1.4317235

LogD (pH = 7.4)

-2.1934626

Log P

0.95424145

Molar Refractivity

57.121

Polarizability

20.97506

Polar Surface Area

100.9

Rotatable Bonds

4

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

0.19

LOG S

-2.32

Solubility (Water)

1.17e+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