Molecule

ID:2125

General Information

Structure

Molecular Formula

C₉H₆FO₃-

Molecular Mass

181.1405432

Exact Mass

181.03009727

Charge

-1

InChI

InChI=1S/C9H7FO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-5,11H,(H,12,13)/p-1/b8-5-

InChIKey

SBIZDOWXYPNTOJ-YVMONPNESA-M

Canonic Smiles

F/C(=C\c1ccc(cc1)O)/C(=O)[O-]

Isomeric Smiles

Oc1ccc(cc1)/C=C(\F)/C(=O)[O-]

Calculated Properties

JChem

Acid pKa

2.9700646

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

-0.7297264

LogD (pH = 7.4)

-1.7239913

Log P

1.7601305

Molar Refractivity

56.0808

Polarizability

16.473026

Polar Surface Area

60.36

Rotatable Bonds

2

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

2.18

LOG S

-2.37

Solubility (Water)

8.58e-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