Molecule

ID:40631

General Information

Structure

MolImage

Molecular Formula

C₁₁H₉NO₃

Molecular Mass

203.19406

Exact Mass

203.05824315

Charge

0

InChI

InChI=1S/C11H9NO3/c1-15-11(14)10-8(6-13)7-4-2-3-5-9(7)12-10/h2-6,12H,1H3

InChIKey

UUNXYIKVJPXHTO-UHFFFAOYSA-N

Canonic Smiles

COC(=O)c1[nH]c2c(c1C=O)cccc2

Isomeric Smiles

c1(c(c2c([nH]1)cccc2)C=O)C(=O)OC

Calculated Properties

JChem

Acid pKa

8.974637

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

1.7078605

LogD (pH = 7.4)

1.6979893

Log P

1.7079883

Molar Refractivity

55.6313

Polarizability

21.86144

Polar Surface Area

59.16

Rotatable Bonds

3

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

Bioactivity