Molecule

ID:4055

General Information

Structure

Molecular Formula

C₉H₅NO₃

Molecular Mass

175.1409

Exact Mass

175.02694303

Charge

0

InChI

InChI=1S/C9H5NO3/c11-9-5-4-6-7(9)2-1-3-8(6)10(12)13/h1-5H

InChIKey

UUNZJPCKMDLQPO-UHFFFAOYSA-N

Canonic Smiles

O=C1C=Cc2c1cccc2[N+](=O)[O-]

Isomeric Smiles

[O-][N+](=O)c1cccc2c1C=CC2=O

Calculated Properties

JChem

Acid pKa

14.492732

H Acceptors

3

H Donor

0

LogD (pH = 5.5)

1.8570637

LogD (pH = 7.4)

1.8570637

Log P

1.8570637

Molar Refractivity

48.1437

Polarizability

16.902517

Polar Surface Area

62.89

Rotatable Bonds

1

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

1.52

LOG S

-2.64

Solubility (Water)

4.02e-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