Molecule

ID:127823

General Information

Structure

MolImage

Molecular Formula

C₈H₅NO₂

Molecular Mass

147.1308

Exact Mass

147.03202841

Charge

0

InChI

InChI=1S/C8H5NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9H

InChIKey

IGGVVGHJSQSLFO-UHFFFAOYSA-N

Canonic Smiles

O=C1C=c2[nH]ccc2=CC1=O

Isomeric Smiles

c1c[nH]c2=CC(=O)C(=O)C=c12

Calculated Properties

JChem

LogD (pH = 7.4)

0.65

LogD (pH = 5.5)

0.65

Log P

0.65

Rotatable Bonds

0

H Donor

1

H Acceptors

3

Lipinski's Rule of Five

true

Acid pKa

10.27

Polar Surface Area

46.17

Polarizability

13.76

Molar Refractivity

42.15

LOG S

-2.44

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