Molecule

ID:58321

General Information

Structure

Molecular Formula

C₈H₇NO₂

Molecular Mass

149.14668

Exact Mass

149.04767847

Charge

0

InChI

InChI=1S/C8H7NO2/c1-5-2-3-6-7(4-5)11-8(10)9-6/h2-4H,1H3,(H,9,10)

InChIKey

SAQACWOVZKNHSB-UHFFFAOYSA-N

Canonic Smiles

Cc1ccc2c(c1)oc(=O)[nH]2

Isomeric Smiles

c1c(ccc2c1oc(=O)[nH]2)C

Calculated Properties

JChem

Acid pKa

9.597086

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

1.845015

LogD (pH = 7.4)

1.8424355

Log P

1.845048

Molar Refractivity

41.3054

Polarizability

15.084197

Polar Surface Area

38.33

Rotatable Bonds

0

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