Molecule

ID:60107

General Information

Structure

Molecular Formula

C₈H₇NO₂

Molecular Mass

149.14668

Exact Mass

149.04767847

Charge

0

InChI

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

InChIKey

IZKYNZFXZSIBLH-UHFFFAOYSA-N

Canonic Smiles

Oc1ccc2c(c1)onc2C

Isomeric Smiles

c1c(cc2onc(c2c1)C)O

Calculated Properties

JChem

Acid pKa

8.967168

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

1.1843238

LogD (pH = 7.4)

1.1729451

Log P

1.184474

Molar Refractivity

40.4001

Polarizability

16.191206

Polar Surface Area

46.26

Rotatable Bonds

0

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

Bioactivity