Molecule

ID:3940

General Information

Structure

Molecular Formula

C₇H₄O₅P-

Molecular Mass

199.077421

Exact Mass

198.97963486

Charge

-1

InChI

InChI=1S/C7H5O5P/c8-7(9)5-3-1-2-4-6(5)12-13(10)11/h1-4H,(H,8,9)/p-1

InChIKey

CEHNRTFNHMGQGW-UHFFFAOYSA-M

Canonic Smiles

O=P(=O)Oc1ccccc1C(=O)[O-]

Isomeric Smiles

[O-]C(=O)c1ccccc1OP(=O)=O

Calculated Properties

JChem

Acid pKa

3.3293648

H Acceptors

4

H Donor

0

LogD (pH = 5.5)

-1.1430504

LogD (pH = 7.4)

-2.5152214

Log P

1.0173

Molar Refractivity

54.6396

Polarizability

16.585705

Polar Surface Area

83.5

Rotatable Bonds

3

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

0.34

LOG S

-1.24

Solubility (Water)

1.37e+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